N-cyclopropyl-3-[1-(2,5-dimethylbenzoyl)piperidin-3-yl]propanamide

• ChemBase编号: 477969
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: C(=O)(N1CC(CCC(=O)NC2CC2)CCC1)c1c(ccc(c1)C)C
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)C(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C20H28N2O2/c1-14-5-6-15(2)18(12-14)20(24)22-11-3-4-16(13-22)7-10-19(23)21-17-8-9-17/h5-6,12,16-17H,3-4,7-11,13H2,1-2H3,(H,21,23)
• InChIKey: ZHCHHJMLHRDRRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[1-(2,5-dimethylbenzoyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[1-(2,5-dimethylbenzoyl)piperidin-3-yl]propanamide
• 别名: N-cyclopropyl-3-[1-(2,5-dimethylbenzoyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.463174
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.964613
• LogD (pH = 7.4): 2.9646134
• Log P: 2.9646134
• 摩尔折射率: 96.4233 cm^3
• 极化性: 36.69576 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: 1.9
• LOG S: -4.87
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5