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

• ChemBase编号: 794225
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: C(=O)(N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO)c1c(OCC)cccc1
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1ccccc1OCC
• InChI: InChI=1S/C22H35N3O3/c1-3-28-21-9-5-4-8-19(21)22(27)25-11-10-20(18(17-25)7-6-16-26)24-14-12-23(2)13-15-24/h4-5,8-9,18,20,26H,3,6-7,10-17H2,1-2H3/t18-,20+/m1/s1
• InChIKey: AHFWXVRDLGTXPY-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(2-ethoxybenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(2-ethoxybenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(2-ethoxybenzoyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8526239
• LogD (pH = 7.4): -0.20036003
• Log P: 1.2760829
• 摩尔折射率: 113.1899 cm^3
• 极化性: 43.675808 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.43
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7