3-[(3R,4S)-1-{[4-(1H-imidazol-1-yl)phenyl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 518903
• 分子式: C23H35N5O
• 平均质量: 397.5569
• 单一同位素质量: 397.28416077
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2ccc(n3cncc3)cc2)CCCO)CCN(CC1)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C23H35N5O/c1-25-12-14-27(15-13-25)23-8-10-26(18-21(23)3-2-16-29)17-20-4-6-22(7-5-20)28-11-9-24-19-28/h4-7,9,11,19,21,23,29H,2-3,8,10,12-18H2,1H3/t21-,23+/m1/s1
• InChIKey: UPRRLIREVATVSR-GGAORHGYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-{[4-(1H-imidazol-1-yl)phenyl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-{[4-(imidazol-1-yl)phenyl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-[4-(1H-imidazol-1-yl)benzyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.743363
• LogD (pH = 7.4): -1.3982079
• Log P: 1.483515
• 摩尔折射率: 129.5974 cm^3
• 极化性: 46.962227 Å^3
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.73
• LOG S: -1.71
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 7