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

• ChemBase编号: 856216
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: N1(C(=O)c2cc(OCC)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)c1cccc(c1)OCC
• InChI: InChI=1S/C22H35N3O3/c1-3-28-20-8-4-6-18(16-20)22(27)25-10-9-21(19(17-25)7-5-15-26)24-13-11-23(2)12-14-24/h4,6,8,16,19,21,26H,3,5,7,9-15,17H2,1-2H3/t19-,21+/m1/s1
• InChIKey: TWCWBEHNAXJXIT-CTNGQTDRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(3-ethoxybenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(3-ethoxybenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(3-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): -1.860728
• LogD (pH = 7.4): -0.21390505
• Log P: 1.2760829
• 摩尔折射率: 113.1899 cm^3
• 极化性: 43.67371 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: 0.75
• LOG S: -2.68
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7