(3R,4R)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol

• ChemBase ID: 523381
• Molecular Formular: C25H39N5O
• Molecular Mass: 425.61006
• Monoisotopic Mass: 425.31546089
• SMILES: c1(c(n(nc1)CCC)C)CN1C[C@H]([C@H](N2CCN(CC2)CCc2ccccc2)CC1)O
• Canonical SMILES: CCCn1ncc(c1C)CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C25H39N5O/c1-3-11-30-21(2)23(18-26-30)19-28-13-10-24(25(31)20-28)29-16-14-27(15-17-29)12-9-22-7-5-4-6-8-22/h4-8,18,24-25,31H,3,9-17,19-20H2,1-2H3/t24-,25-/m1/s1
• InChIKey: YALYYDLVJVCBBQ-JWQCQUIFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.223233
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5428278
• LogD (pH = 7.4): 0.88583106
• Log P: 2.6181598
• Molar Refractivity: 139.8923 cm^3
• Polarizability: 49.713615 Å^3
• Polar Surface Area: 47.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.11
• LOG S: -2.54
• Polar Surface Area: 47.77 Å^2
• Rotatable Bonds: 6