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

• ChemBase编号: 675062
• 分子式: C21H32ClN3O2
• 平均质量: 393.95068
• 单一同位素质量: 393.21830496
• SMILES: N1(C(=O)c2c(cc(cc2)Cl)C)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(cc1C)Cl
• InChI: InChI=1S/C21H32ClN3O2/c1-16-14-18(22)5-6-19(16)21(27)25-8-7-20(17(15-25)4-3-13-26)24-11-9-23(2)10-12-24/h5-6,14,17,20,26H,3-4,7-13,15H2,1-2H3/t17-,20+/m1/s1
• InChIKey: FAHCDYYBWCBACP-XLIONFOSSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(4-chloro-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(4-chloro-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(4-chloro-2-methylbenzoyl)-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): -0.9495007
• LogD (pH = 7.4): 0.69238764
• Log P: 2.1944122
• 摩尔折射率: 111.8241 cm^3
• 极化性: 42.95065 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: 0.87
• LOG S: -2.81
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5