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

• ChemBase编号: 484912
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(cncc2)C)C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)NCc1ccncc1C
• InChI: InChI=1S/C21H25N3O3/c1-15-11-22-9-8-17(15)12-23-21(26)18-6-7-20(25)24(14-18)13-16-4-3-5-19(10-16)27-2/h3-5,8-11,18H,6-7,12-14H2,1-2H3,(H,23,26)
• InChIKey: FJOUJTODRFPMMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-N-[(3-methylpyridin-4-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-N-[(3-methylpyridin-4-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(3-methoxybenzyl)-N-[(3-methyl-4-pyridinyl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.088773
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1953021
• LogD (pH = 7.4): 1.465684
• Log P: 1.4710448
• 摩尔折射率: 103.1331 cm^3
• 极化性: 39.72292 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 1.3
• LOG S: -2.87
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5