2-(cyclopentylmethyl)-N-(2-methoxyethyl)-6-methyl-4-oxo-1-(pyridin-3-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 386473
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(c(n(c(cc1=O)C)Cc1cnccc1)CC1CCCC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1c(=O)cc(n(c1CC1CCCC1)Cc1cccnc1)C
• InChI: InChI=1S/C22H29N3O3/c1-16-12-20(26)21(22(27)24-10-11-28-2)19(13-17-6-3-4-7-17)25(16)15-18-8-5-9-23-14-18/h5,8-9,12,14,17H,3-4,6-7,10-11,13,15H2,1-2H3,(H,24,27)
• InChIKey: QSHOBZKBVRBMPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopentylmethyl)-N-(2-methoxyethyl)-6-methyl-4-oxo-1-(pyridin-3-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-(cyclopentylmethyl)-N-(2-methoxyethyl)-6-methyl-4-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carboxamide
• 别名: 2-(cyclopentylmethyl)-N-(2-methoxyethyl)-6-methyl-4-oxo-1-(3-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.13961
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.196362
• LogD (pH = 7.4): 2.2041676
• Log P: 2.2042682
• 摩尔折射率: 111.9151 cm^3
• 极化性: 41.903465 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -4.23
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 7