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

• ChemBase编号: 707915
• 分子式: C19H31ClN4O2
• 平均质量: 382.92804
• 单一同位素质量: 382.21355393
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCCO)n(cc(c1)Cl)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1cc(cn1C)Cl
• InChI: InChI=1S/C19H31ClN4O2/c1-21-7-9-23(10-8-21)17-5-6-24(13-15(17)4-3-11-25)19(26)18-12-16(20)14-22(18)2/h12,14-15,17,25H,3-11,13H2,1-2H3/t15-,17+/m1/s1
• InChIKey: DQNOGLUVSKMPNH-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(4-chloro-1-methyl-1H-pyrrole-2-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(4-chloro-1-methylpyrrole-2-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-[(4-chloro-1-methyl-1H-pyrrol-2-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): -2.2544506
• LogD (pH = 7.4): -0.62359285
• Log P: 0.9045522
• 摩尔折射率: 106.3159 cm^3
• 极化性: 40.686314 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: -0.93
• LOG S: -2.51
• 极化表面积: 51.95 Å^2
• 可自由旋转的化学键: 5