N-[2-(dimethylamino)ethyl]-3-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-methylbenzamide

• ChemBase编号: 400770
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: C(=O)(c1cc(OC2CCN(C(=O)COC)CC2)ccc1)N(CCN(C)C)C
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1cccc(c1)C(=O)N(CCN(C)C)C
• InChI: InChI=1S/C20H31N3O4/c1-21(2)12-13-22(3)20(25)16-6-5-7-18(14-16)27-17-8-10-23(11-9-17)19(24)15-26-4/h5-7,14,17H,8-13,15H2,1-4H3
• InChIKey: HPJSETWKBUJVDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-methylbenzamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-methylbenzamide
• 别名: N-[2-(dimethylamino)ethyl]-3-{[1-(methoxyacetyl)-4-piperidinyl]oxy}-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 19.83546
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.642902
• LogD (pH = 7.4): -0.887591
• Log P: 0.21179043
• 摩尔折射率: 105.5878 cm^3
• 极化性: 40.49026 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.48
• LOG S: -0.38
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6