(3R,4R)-1-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-ol

• ChemBase编号: 325199
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(c(n2nccc2)ccc(c1)OC)CN1C[C@H]([C@H](N2CCN(CC2)C)CC1)O
• Canonical SMILES: COc1ccc(c(c1)CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)C)n1cccn1
• InChI: InChI=1S/C21H31N5O2/c1-23-10-12-25(13-11-23)20-6-9-24(16-21(20)27)15-17-14-18(28-2)4-5-19(17)26-8-3-7-22-26/h3-5,7-8,14,20-21,27H,6,9-13,15-16H2,1-2H3/t20-,21-/m1/s1
• InChIKey: DDIDXOKZSUMZHG-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-{[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]-4-(4-methyl-1-piperazinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223245
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.0181856
• LogD (pH = 7.4): -0.6808821
• Log P: 1.0264208
• 摩尔折射率: 112.0239 cm^3
• 极化性: 43.920383 Å^3
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.92
• LOG S: -0.33
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 4