N-(butan-2-yl)-N-cyclopentyl-3-(pyridin-3-yl)propanamide

• ChemBase编号: 617857
• 分子式: C17H26N2O
• 平均质量: 274.40114
• 单一同位素质量: 274.20451346
• SMILES: C(=O)(N(C1CCCC1)C(CC)C)CCc1cnccc1
• Canonical SMILES: CCC(N(C(=O)CCc1cccnc1)C1CCCC1)C
• InChI: InChI=1S/C17H26N2O/c1-3-14(2)19(16-8-4-5-9-16)17(20)11-10-15-7-6-12-18-13-15/h6-7,12-14,16H,3-5,8-11H2,1-2H3
• InChIKey: ZWLMOOJRWWMURC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-N-cyclopentyl-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-cyclopentyl-3-(pyridin-3-yl)-N-(sec-butyl)propanamide
• 别名: N-(sec-butyl)-N-cyclopentyl-3-pyridin-3-ylpropanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0369945
• LogD (pH = 7.4): 3.127585
• Log P: 3.1289072
• 摩尔折射率: 81.5299 cm^3
• 极化性: 32.012398 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 2.64
• LOG S: -2.15
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6