3-[(3R,4S)-1-(2-chloro-5-fluorobenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 743230
• 分子式: C20H29ClFN3O2
• 平均质量: 397.9145632
• 单一同位素质量: 397.19323308
• SMILES: C(=O)(c1c(ccc(c1)F)Cl)N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1cc(F)ccc1Cl
• InChI: InChI=1S/C20H29ClFN3O2/c1-23-8-10-24(11-9-23)19-6-7-25(14-15(19)3-2-12-26)20(27)17-13-16(22)4-5-18(17)21/h4-5,13,15,19,26H,2-3,6-12,14H2,1H3/t15-,19+/m1/s1
• InChIKey: HHRKYYMHTVGGDX-BEFAXECRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(2-chloro-5-fluorobenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(2-chloro-5-fluorobenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(2-chloro-5-fluorobenzoyl)-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): -1.294608
• LogD (pH = 7.4): 0.36435908
• Log P: 1.8236928
• 摩尔折射率: 106.9993 cm^3
• 极化性: 40.89259 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: 0.96
• LOG S: -2.92
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5