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

• ChemBase编号: 681273
• 分子式: C20H30ClN3O2
• 平均质量: 379.9241
• 单一同位素质量: 379.2026549
• SMILES: N1(C(=O)c2ccc(cc2)Cl)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H30ClN3O2/c1-22-10-12-23(13-11-22)19-8-9-24(15-17(19)3-2-14-25)20(26)16-4-6-18(21)7-5-16/h4-7,17,19,25H,2-3,8-15H2,1H3/t17-,19+/m1/s1
• InChIKey: CUHHXZKAXIVPNX-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(4-chlorobenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(4-chlorobenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(4-chlorobenzoyl)-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): -1.4588436
• LogD (pH = 7.4): 0.18589795
• Log P: 1.6809909
• 摩尔折射率: 106.7829 cm^3
• 极化性: 41.186527 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: 0.41
• LOG S: -2.32
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5