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

• ChemBase编号: 834851
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: C1(C(=O)N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCCO)(CC1)c1ccc(cc1)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)C1(CC1)c1ccc(cc1)C
• InChI: InChI=1S/C24H37N3O2/c1-19-5-7-21(8-6-19)24(10-11-24)23(29)27-12-9-22(20(18-27)4-3-17-28)26-15-13-25(2)14-16-26/h5-8,20,22,28H,3-4,9-18H2,1-2H3/t20-,22+/m1/s1
• InChIKey: GTGMKNBPXBJODA-IRLDBZIGSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.38
• LOG S: -3.29
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4

JChem

• LogD (pH = 5.5): -0.9451286
• LogD (pH = 7.4): 0.6917205
• Log P: 2.2058077
• 摩尔折射率: 118.344 cm^3
• 极化性: 46.09693 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
• Acid pKa: 16.78565
• 质子受体: 4
• 质子供体: 1