N-cyclopentyl-2-{[(2-ethoxypyridin-3-yl)methyl]amino}propanamide

• ChemBase编号: 727743
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: C(=O)(NC1CCCC1)C(NCc1c(nccc1)OCC)C
• Canonical SMILES: CCOc1ncccc1CNC(C(=O)NC1CCCC1)C
• InChI: InChI=1S/C16H25N3O2/c1-3-21-16-13(7-6-10-17-16)11-18-12(2)15(20)19-14-8-4-5-9-14/h6-7,10,12,14,18H,3-5,8-9,11H2,1-2H3,(H,19,20)
• InChIKey: ICDGKWGKTUGDQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-{[(2-ethoxypyridin-3-yl)methyl]amino}propanamide
• IUPAC传统名: N-cyclopentyl-2-{[(2-ethoxypyridin-3-yl)methyl]amino}propanamide
• 别名: N-cyclopentyl-2-{[(2-ethoxypyridin-3-yl)methyl]amino}propanamide

理论计算性质

JChem

• Acid pKa: 15.192849
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.04771506
• LogD (pH = 7.4): 1.629201
• Log P: 1.9256994
• 摩尔折射率: 82.385 cm^3
• 极化性: 32.36868 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.25
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 7