N-[(5-ethylpyridin-2-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 451822
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2ncc(cc2)CC)C)C1)CCc1ccc(cc1)OC
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)C1CCC(=O)N(C1)CCc1ccc(cc1)OC)C
• InChI: InChI=1S/C24H31N3O3/c1-4-18-5-9-21(25-15-18)17-26(2)24(29)20-8-12-23(28)27(16-20)14-13-19-6-10-22(30-3)11-7-19/h5-7,9-11,15,20H,4,8,12-14,16-17H2,1-3H3
• InChIKey: PKGPFXRXDFVVJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-N-methyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-N-methyl-6-oxopiperidine-3-carboxamide
• 别名: N-[(5-ethyl-2-pyridinyl)methyl]-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): 2.460556
• LogD (pH = 7.4): 2.508769
• Log P: 2.5094225
• 摩尔折射率: 116.8636 cm^3
• 极化性: 45.24647 Å^3
• 极化表面积: 62.74 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: 2.44
• LOG S: -3.34
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6