(3R,4R)-1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-ol

• ChemBase ID: 690454
• Molecular Formular: C22H30FN5O2
• Molecular Mass: 415.5043032
• Monoisotopic Mass: 415.23835345
• SMILES: c1(C(=O)N2C[C@H]([C@H](N3CCN(c4c(F)cccc4)CC3)CC2)O)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CC[C@H]([C@@H](C1)O)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C22H30FN5O2/c1-3-17-15(2)21(25-24-17)22(30)28-9-8-19(20(29)14-28)27-12-10-26(11-13-27)18-7-5-4-6-16(18)23/h4-7,19-20,29H,3,8-14H2,1-2H3,(H,24,25)/t19-,20-/m1/s1
• InChIKey: MHEHZJSRIFBNJY-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-ol
• Synonyms: (3R*,4R*)-1-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.70041
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.21367417
• LogD (pH = 7.4): 1.7825687
• Log P: 2.058204
• Molar Refractivity: 116.0675 cm^3
• Polarizability: 43.037033 Å^3
• Polar Surface Area: 75.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.8
• LOG S: -4.35
• Polar Surface Area: 75.7 Å^2
• Rotatable Bonds: 3