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

• ChemBase编号: 664357
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2c(cncc2)C)C)C1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)N(Cc1ccncc1C)C
• InChI: InChI=1S/C22H27N3O3/c1-16-12-23-11-10-17(16)13-24(2)22(27)19-8-9-21(26)25(15-19)14-18-6-4-5-7-20(18)28-3/h4-7,10-12,19H,8-9,13-15H2,1-3H3
• InChIKey: LHWXFNOINQVNCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxyphenyl)methyl]-N-methyl-N-[(3-methylpyridin-4-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(2-methoxyphenyl)methyl]-N-methyl-N-[(3-methylpyridin-4-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(2-methoxybenzyl)-N-methyl-N-[(3-methyl-4-pyridinyl)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): 1.4191209
• LogD (pH = 7.4): 1.6893643
• Log P: 1.6947209
• 摩尔折射率: 108.0298 cm^3
• 极化性: 41.563076 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 1.49
• LOG S: -2.25
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5