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

• ChemBase编号: 634716
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: c1(c(n(c(cc1=O)C)Cc1cnccc1)CC1CCCC1)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1c(=O)cc(n(c1CC1CCCC1)Cc1cccnc1)C
• InChI: InChI=1S/C23H31N3O3/c1-17-13-21(27)22(23(28)25-11-6-12-29-2)20(14-18-7-3-4-8-18)26(17)16-19-9-5-10-24-15-19/h5,9-10,13,15,18H,3-4,6-8,11-12,14,16H2,1-2H3,(H,25,28)
• InChIKey: ZKNWWRMMUSPOFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.264375
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2563217
• LogD (pH = 7.4): 2.2641275
• Log P: 2.264228
• 摩尔折射率: 116.7805 cm^3
• 极化性: 43.743813 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -4.63
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 8