1-[2-(4-methoxyphenyl)ethyl]-N-[(2-methoxyphenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 468737
• 分子式: C24H30N2O4
• 平均质量: 410.506
• 单一同位素质量: 410.22055745
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2c(OC)cccc2)C)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)N(Cc1ccccc1OC)C
• InChI: InChI=1S/C24H30N2O4/c1-25(16-19-6-4-5-7-22(19)30-3)24(28)20-10-13-23(27)26(17-20)15-14-18-8-11-21(29-2)12-9-18/h4-9,11-12,20H,10,13-17H2,1-3H3
• InChIKey: RIMQGUFOAGKYFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-N-[(2-methoxyphenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-N-[(2-methoxyphenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide
• 别名: N-(2-methoxybenzyl)-1-[2-(4-methoxyphenyl)ethyl]-N-methyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5299616
• LogD (pH = 7.4): 2.5299618
• Log P: 2.5299618
• 摩尔折射率: 116.3637 cm^3
• 极化性: 45.0573 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.15
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6