methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl]propanoate

• ChemBase ID: 375464
• Molecular Formular: C30H38FN5O3
• Molecular Mass: 535.6528232
• Monoisotopic Mass: 535.29586832
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1C[C@@H]([C@H](N2CCN(c3c(F)cccc3)CC2)CC1)CCC(=O)OC
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1c[nH]nc1c1ccc(cc1)OC
• InChI: InChI=1S/C30H38FN5O3/c1-38-25-10-7-22(8-11-25)30-24(19-32-33-30)21-34-14-13-27(23(20-34)9-12-29(37)39-2)35-15-17-36(18-16-35)28-6-4-3-5-26(28)31/h3-8,10-11,19,23,27H,9,12-18,20-21H2,1-2H3,(H,32,33)/t23-,27+/m0/s1
• InChIKey: TXIOPXXAESZSTB-WNCULLNHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl]propanoate
• IUPAC Traditional name: methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl]propanoate
• Synonyms: methyl 3-((3S*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinyl)propanoate

CALCULATED PROPERTIES

JChem

• Polarizability: 59.122906 Å^3
• Polar Surface Area: 73.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false
• Acid pKa: 14.527598
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.30044678
• LogD (pH = 7.4): 2.2209847
• Log P: 4.196092
• Molar Refractivity: 151.7845 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 73.93 Å^2
• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 1
• Log P: 3.1
• LOG S: -5.04