N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-2-oxo-2-phenylacetamide

• ChemBase编号: 472624
• 分子式: C26H35N3O3
• 平均质量: 437.5744
• 单一同位素质量: 437.267842
• SMILES: C(=O)(C(=O)c1ccccc1)N(CC1CN(Cc2c(OC)cccc2)CCC1)CCN(C)C
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CN(C(=O)C(=O)c1ccccc1)CCN(C)C
• InChI: InChI=1S/C26H35N3O3/c1-27(2)16-17-29(26(31)25(30)22-11-5-4-6-12-22)19-21-10-9-15-28(18-21)20-23-13-7-8-14-24(23)32-3/h4-8,11-14,21H,9-10,15-20H2,1-3H3
• InChIKey: UGPLNUPTUWSFIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-2-oxo-2-phenylacetamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-2-oxo-2-phenylacetamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-methoxybenzyl)-3-piperidinyl]methyl}-2-oxo-2-phenylacetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2202221
• LogD (pH = 7.4): 2.2192116
• Log P: 3.245307
• 摩尔折射率: 129.1365 cm^3
• 极化性: 49.964256 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.88
• LOG S: -1.49
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8