N-ethyl-2-{[2-(1-hydroxycyclopentyl)ethyl](methyl)amino}pyridine-3-carboxamide

• ChemBase编号: 655307
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: c1(c(N(CCC2(O)CCCC2)C)nccc1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1cccnc1N(CCC1(O)CCCC1)C
• InChI: InChI=1S/C16H25N3O2/c1-3-17-15(20)13-7-6-11-18-14(13)19(2)12-10-16(21)8-4-5-9-16/h6-7,11,21H,3-5,8-10,12H2,1-2H3,(H,17,20)
• InChIKey: JZRDPBFZOTUUCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{[2-(1-hydroxycyclopentyl)ethyl](methyl)amino}pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-2-{[2-(1-hydroxycyclopentyl)ethyl](methyl)amino}pyridine-3-carboxamide
• 别名: N-ethyl-2-[[2-(1-hydroxycyclopentyl)ethyl](methyl)amino]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.10862
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3813462
• LogD (pH = 7.4): 1.5351334
• Log P: 1.5375274
• 摩尔折射率: 84.8274 cm^3
• 极化性: 31.714888 Å^3
• 极化表面积: 65.46 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: 3
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.41
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6