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

• ChemBase编号: 324033
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1ncccc1C)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)NCCc1ncccc1C
• InChI: InChI=1S/C22H27N3O3/c1-16-6-5-12-23-19(16)11-13-24-22(27)18-9-10-21(26)25(15-18)14-17-7-3-4-8-20(17)28-2/h3-8,12,18H,9-11,13-15H2,1-2H3,(H,24,27)
• InChIKey: FKGPMWWDKUZXTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -4.0
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.48

JChem

• 摩尔折射率: 107.3103 cm^3
• 极化性: 41.56564 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.440157
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6583524
• LogD (pH = 7.4): 1.7875808
• Log P: 1.7895294