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

• ChemBase编号: 745378
• 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)CCCOC)CC1CCCC1)C(=O)NCc1cnccc1
• Canonical SMILES: COCCCn1c(C)cc(=O)c(c1CC1CCCC1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C23H31N3O3/c1-17-13-21(27)22(23(28)25-16-19-9-5-10-24-15-19)20(14-18-7-3-4-8-18)26(17)11-6-12-29-2/h5,9-10,13,15,18H,3-4,6-8,11-12,14,16H2,1-2H3,(H,25,28)
• InChIKey: SACCQVWBYGNAOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.2632143
• Log P: 2.264228
• 摩尔折射率: 116.7805 cm^3
• 极化性: 43.743885 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
• Acid pKa: 15.095742
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1916995

Provided by Chembridge

• Log P: 1.68
• LOG S: -3.93
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1