3-[(3R,4S)-1-(2,6-difluorobenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 534843
• 分子式: C20H29F2N3O2
• 平均质量: 381.4599664
• 单一同位素质量: 381.22278362
• SMILES: C(=O)(N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO)c1c(F)cccc1F
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1c(F)cccc1F
• InChI: InChI=1S/C20H29F2N3O2/c1-23-9-11-24(12-10-23)18-7-8-25(14-15(18)4-3-13-26)20(27)19-16(21)5-2-6-17(19)22/h2,5-6,15,18,26H,3-4,7-14H2,1H3/t15-,18+/m1/s1
• InChIKey: PZGBSWDPLPFIBV-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(2,6-difluorobenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(2,6-difluorobenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(2,6-difluorobenzoyl)-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): -1.7321953
• LogD (pH = 7.4): -0.05903793
• Log P: 1.3623501
• 摩尔折射率: 102.4109 cm^3
• 极化性: 38.690464 Å^3
• 极化表面积: 47.02 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: -1.05
• LOG S: -2.39
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5