3-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-N-(pyridin-3-yl)propanamide

• ChemBase编号: 316486
• 分子式: C16H23N3O
• 平均质量: 273.37332
• 单一同位素质量: 273.18411237
• SMILES: C(=O)(Nc1cnccc1)CCNCCC1=CCCCC1
• Canonical SMILES: O=C(Nc1cccnc1)CCNCCC1=CCCCC1
• InChI: InChI=1S/C16H23N3O/c20-16(19-15-7-4-10-18-13-15)9-12-17-11-8-14-5-2-1-3-6-14/h4-5,7,10,13,17H,1-3,6,8-9,11-12H2,(H,19,20)
• InChIKey: USWSOEKZQBFSTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-N-(pyridin-3-yl)propanamide
• IUPAC传统名: 3-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-N-(pyridin-3-yl)propanamide
• 别名: 3-[(2-cyclohex-1-en-1-ylethyl)amino]-N-pyridin-3-ylpropanamide

理论计算性质

JChem

• Acid pKa: 12.674105
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4210784
• LogD (pH = 7.4): -0.5398046
• Log P: 1.8140658
• 摩尔折射率: 82.8708 cm^3
• 极化性: 31.44497 Å^3
• 极化表面积: 54.02 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: 3
• 质子供体: 2
• Log P: 2.93
• LOG S: -3.69
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 7