2-(3-chlorophenyl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 648096
• 分子式: C21H32ClN3O2
• 平均质量: 393.95068
• 单一同位素质量: 393.21830496
• SMILES: N1(C(=O)Cc2cc(Cl)ccc2)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H32ClN3O2/c1-23-9-11-24(12-10-23)20-7-8-25(16-18(20)5-3-13-26)21(27)15-17-4-2-6-19(22)14-17/h2,4,6,14,18,20,26H,3,5,7-13,15-16H2,1H3/t18-,20+/m1/s1
• InChIKey: HIFZHYLNRCEHQI-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenyl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-chlorophenyl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone
• 别名: 3-[(3R*,4S*)-1-[(3-chlorophenyl)acetyl]-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): -1.48978
• LogD (pH = 7.4): 0.14706892
• Log P: 1.6611563
• 摩尔折射率: 110.8343 cm^3
• 极化性: 43.23582 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -3.14
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6