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

• ChemBase编号: 344608
• 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)CCOC)CC1CCCC1)C(=O)NCc1ccncc1
• Canonical SMILES: COCCn1c(C)cc(=O)c(c1CC1CCCC1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C22H29N3O3/c1-16-13-20(26)21(22(27)24-15-18-7-9-23-10-8-18)19(25(16)11-12-28-2)14-17-5-3-4-6-17/h7-10,13,17H,3-6,11-12,14-15H2,1-2H3,(H,24,27)
• InChIKey: IBXDLMPRYWBVKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.055791
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.094584
• LogD (pH = 7.4): 2.2026472
• Log P: 2.2042682
• 摩尔折射率: 111.9151 cm^3
• 极化性: 41.903282 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: 1.38
• LOG S: -3.77
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 7