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

• ChemBase编号: 822931
• 分子式: C21H32ClN3O2
• 平均质量: 393.95068
• 单一同位素质量: 393.21830496
• SMILES: N1(C(=O)c2c(c(Cl)ccc2)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)c1cccc(c1C)Cl
• InChI: InChI=1S/C21H32ClN3O2/c1-16-18(6-3-7-19(16)22)21(27)25-9-8-20(17(15-25)5-4-14-26)24-12-10-23(2)11-13-24/h3,6-7,17,20,26H,4-5,8-15H2,1-2H3/t17-,20+/m1/s1
• InChIKey: SBVKLHAVTKRNEX-XLIONFOSSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(3-chloro-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(3-chloro-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(3-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): -0.94676405
• LogD (pH = 7.4): 0.6970446
• Log P: 2.1944122
• 摩尔折射率: 111.8241 cm^3
• 极化性: 42.94726 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: 0.91
• LOG S: -2.85
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5