N-[(4-ethylphenyl)methyl]-N-methyl-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 462127
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2ccc(cc2)CC)C)C1)Cc1ncccc1
• Canonical SMILES: CCc1ccc(cc1)CN(C(=O)C1CCC(=O)N(C1)Cc1ccccn1)C
• InChI: InChI=1S/C22H27N3O2/c1-3-17-7-9-18(10-8-17)14-24(2)22(27)19-11-12-21(26)25(15-19)16-20-6-4-5-13-23-20/h4-10,13,19H,3,11-12,14-16H2,1-2H3
• InChIKey: MXDGQIPQMNJQNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethylphenyl)methyl]-N-methyl-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-[(4-ethylphenyl)methyl]-N-methyl-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-(4-ethylbenzyl)-N-methyl-6-oxo-1-(2-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3607464
• LogD (pH = 7.4): 2.378205
• Log P: 2.3784328
• 摩尔折射率: 105.6454 cm^3
• 极化性: 40.885582 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.06
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5