N-{1-[1-(2,3-dimethoxybenzoyl)piperidin-4-yl]-2-phenylethyl}-2-(dimethylamino)-N-methylacetamide

• ChemBase编号: 394778
• 分子式: C27H37N3O4
• 平均质量: 467.60038
• 单一同位素质量: 467.27840668
• SMILES: c1(C(=O)N2CCC(C(N(C(=O)CN(C)C)C)Cc3ccccc3)CC2)c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C(=O)N1CCC(CC1)C(N(C(=O)CN(C)C)C)Cc1ccccc1
• InChI: InChI=1S/C27H37N3O4/c1-28(2)19-25(31)29(3)23(18-20-10-7-6-8-11-20)21-14-16-30(17-15-21)27(32)22-12-9-13-24(33-4)26(22)34-5/h6-13,21,23H,14-19H2,1-5H3
• InChIKey: LAPOWSJMPUYKSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,3-dimethoxybenzoyl)piperidin-4-yl]-2-phenylethyl}-2-(dimethylamino)-N-methylacetamide
• IUPAC传统名: N-{1-[1-(2,3-dimethoxybenzoyl)piperidin-4-yl]-2-phenylethyl}-2-(dimethylamino)-N-methylacetamide
• 别名: N~1~-{1-[1-(2,3-dimethoxybenzoyl)-4-piperidinyl]-2-phenylethyl}-N~1~,N~2~,N~2~-trimethylglycinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.64422923
• LogD (pH = 7.4): 2.2811432
• Log P: 2.6345968
• 摩尔折射率: 134.8633 cm^3
• 极化性: 51.897602 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.64
• LOG S: -2.39
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6