(3R,4R)-4-(azepan-1-yl)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-ol

• ChemBase ID: 701909
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1C[C@H]([C@H](N2CCCCCC2)CC1)O
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1CC[C@H]([C@@H](C1)O)N1CCCCCC1
• InChI: InChI=1S/C22H32N4O2/c1-28-19-8-6-17(7-9-19)22-18(14-23-24-22)15-25-13-10-20(21(27)16-25)26-11-4-2-3-5-12-26/h6-9,14,20-21,27H,2-5,10-13,15-16H2,1H3,(H,23,24)/t20-,21-/m1/s1
• InChIKey: HHPSGUGAZSWMLI-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(azepan-1-yl)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-(azepan-1-yl)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-ol
• Synonyms: (3R*,4R*)-4-(1-azepanyl)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.048979
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8333802
• LogD (pH = 7.4): -0.102454074
• Log P: 2.7256773
• Molar Refractivity: 112.8067 cm^3
• Polarizability: 44.928764 Å^3
• Polar Surface Area: 64.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.25
• LOG S: -2.17
• Polar Surface Area: 64.62 Å^2
• Rotatable Bonds: 4