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

• ChemBase编号: 557086
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)Nc1cc(ccc1)C)C1=CCCC1
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)C(=O)C1=CCCC1
• InChI: InChI=1S/C21H28N2O2/c1-16-5-4-8-19(15-16)22-20(24)10-9-17-11-13-23(14-12-17)21(25)18-6-2-3-7-18/h4-6,8,15,17H,2-3,7,9-14H2,1H3,(H,22,24)
• InChIKey: WDXVAIKTTPJCLY-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-(3-methylphenyl)propanamide
• IUPAC传统名: 3-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide
• 别名: 3-[1-(1-cyclopenten-1-ylcarbonyl)-4-piperidinyl]-N-(3-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.218746
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5903873
• LogD (pH = 7.4): 3.590389
• Log P: 3.5903893
• 摩尔折射率: 102.6129 cm^3
• 极化性: 38.581844 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: 3.75
• LOG S: -5.88
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5