3-[(3R,4S)-1-(1,2-dimethyl-1H-pyrrole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 857035
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCCO)c(n(cc1)C)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1ccn(c1C)C
• InChI: InChI=1S/C20H34N4O2/c1-16-18(6-8-22(16)3)20(26)24-9-7-19(17(15-24)5-4-14-25)23-12-10-21(2)11-13-23/h6,8,17,19,25H,4-5,7,9-15H2,1-3H3/t17-,19+/m1/s1
• InChIKey: CDCVBGZIMSPAGE-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(1,2-dimethyl-1H-pyrrole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(1,2-dimethylpyrrole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-[(1,2-dimethyl-1H-pyrrol-3-yl)carbonyl]-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5627677
• LogD (pH = 7.4): -0.9201208
• Log P: 0.5800677
• 摩尔折射率: 106.7833 cm^3
• 极化性: 40.552757 Å^3
• 极化表面积: 51.95 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: 4
• 质子供体: 1
• Log P: -0.9
• LOG S: -2.38
• 极化表面积: 51.95 Å^2
• 可自由旋转的化学键: 5