3-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-N-cyclopropylpropanamide

• ChemBase编号: 607929
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NC1CC1)C1=CCCC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCN(CC1)C(=O)C1=CCCC1
• InChI: InChI=1S/C17H26N2O2/c20-16(18-15-6-7-15)8-5-13-9-11-19(12-10-13)17(21)14-3-1-2-4-14/h3,13,15H,1-2,4-12H2,(H,18,20)
• InChIKey: MSJXBKQAPUVFAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-N-cyclopropylpropanamide
• IUPAC传统名: 3-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-N-cyclopropylpropanamide
• 别名: 3-[1-(1-cyclopenten-1-ylcarbonyl)-4-piperidinyl]-N-cyclopropylpropanamide

理论计算性质

JChem

• Acid pKa: 15.616765
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5249621
• LogD (pH = 7.4): 1.5249639
• Log P: 1.5249639
• 摩尔折射率: 83.2245 cm^3
• 极化性: 32.03101 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.99
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5