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

• ChemBase编号: 492853
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: C(=O)(N(CC1CCN(CC1)C)CCc1ccc(cc1)OC)CCC(=O)C
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)CCC(=O)C)CC1CCN(CC1)C
• InChI: InChI=1S/C21H32N2O3/c1-17(24)4-9-21(25)23(16-19-10-13-22(2)14-11-19)15-12-18-5-7-20(26-3)8-6-18/h5-8,19H,4,9-16H2,1-3H3
• InChIKey: WOVAVMCFUVAWSG-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]-4-oxopentanamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-4-oxopentanamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methyl-4-piperidinyl)methyl]-4-oxopentanamide

理论计算性质

JChem

• Acid pKa: 18.64265
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.76991403
• LogD (pH = 7.4): 1.0034266
• Log P: 1.914422
• 摩尔折射率: 104.8036 cm^3
• 极化性: 40.70443 Å^3
• 极化表面积: 49.85 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: 4
• 质子供体: 0
• Log P: 2.13
• LOG S: -1.95
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8