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

• ChemBase编号: 319470
• 分子式: C27H32N2O2
• 平均质量: 416.55518
• 单一同位素质量: 416.24637827
• SMILES: C(=O)(N(CC1CCN(CC1)C)CCc1ccc(cc1)OC)c1cc2c(cc1)cccc2
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)c1ccc2c(c1)cccc2)CC1CCN(CC1)C
• InChI: InChI=1S/C27H32N2O2/c1-28-16-13-22(14-17-28)20-29(18-15-21-7-11-26(31-2)12-8-21)27(30)25-10-9-23-5-3-4-6-24(23)19-25/h3-12,19,22H,13-18,20H2,1-2H3
• InChIKey: XZFWWLXKSPCYHA-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]naphthalene-2-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]naphthalene-2-carboxamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methyl-4-piperidinyl)methyl]-2-naphthamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4267598
• LogD (pH = 7.4): 3.0413077
• Log P: 4.603585
• 摩尔折射率: 127.4799 cm^3
• 极化性: 50.223125 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.3
• LOG S: -4.77
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6