N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-2-phenylacetamide

• ChemBase编号: 592265
• 分子式: C24H32N2O2
• 平均质量: 380.52308
• 单一同位素质量: 380.24637827
• SMILES: C(=O)(N(CC1CCN(CC1)C)CCc1ccc(cc1)OC)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)Cc1ccccc1)CC1CCN(CC1)C
• InChI: InChI=1S/C24H32N2O2/c1-25-15-12-22(13-16-25)19-26(24(27)18-21-6-4-3-5-7-21)17-14-20-8-10-23(28-2)11-9-20/h3-11,22H,12-19H2,1-2H3
• InChIKey: UDRJVFUQGXQNTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-2-phenylacetamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-2-phenylacetamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methyl-4-piperidinyl)methyl]-2-phenylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.41744846
• LogD (pH = 7.4): 2.0319963
• Log P: 3.5942736
• 摩尔折射率: 115.0811 cm^3
• 极化性: 44.726315 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.49
• LOG S: -3.63
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7