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

• ChemBase编号: 322320
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2ncc(cc2)CC)C)C1)Cc1cc(OC)ccc1
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)C1CCC(=O)N(C1)Cc1cccc(c1)OC)C
• InChI: InChI=1S/C23H29N3O3/c1-4-17-8-10-20(24-13-17)16-25(2)23(28)19-9-11-22(27)26(15-19)14-18-6-5-7-21(12-18)29-3/h5-8,10,12-13,19H,4,9,11,14-16H2,1-3H3
• InChIKey: PAPYFRKPUXYZEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-1-[(3-methoxyphenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-1-[(3-methoxyphenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide
• 别名: N-[(5-ethyl-2-pyridinyl)methyl]-1-(3-methoxybenzyl)-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): 2.1718948
• LogD (pH = 7.4): 2.220108
• Log P: 2.2207613
• 摩尔折射率: 112.1086 cm^3
• 极化性: 43.403458 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 2.07
• LOG S: -2.74
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5