3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(1-phenylcyclopropanecarbonyl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 371173
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: C1(C(=O)N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCCO)(CC1)c1ccccc1
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C23H35N3O2/c1-24-13-15-25(16-14-24)21-9-12-26(18-19(21)6-5-17-27)22(28)23(10-11-23)20-7-3-2-4-8-20/h2-4,7-8,19,21,27H,5-6,9-18H2,1H3/t19-,21+/m1/s1
• InChIKey: ZBYWHMMYVAYEKD-CTNGQTDRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(1-phenylcyclopropanecarbonyl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(1-phenylcyclopropanecarbonyl)piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-[(1-phenylcyclopropyl)carbonyl]piperidin-3-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.45855
• LogD (pH = 7.4): 0.17829911
• Log P: 1.6923863
• 摩尔折射率: 113.3028 cm^3
• 极化性: 44.331657 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.8
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6