N-cyclopropyl-3-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]propanamide

• ChemBase编号: 750520
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: C(=O)(c1cc(cc(c1)C)C)N1CCC(CC1)CCC(=O)NC1CC1
• Canonical SMILES: O=C(c1cc(C)cc(c1)C)N1CCC(CC1)CCC(=O)NC1CC1
• InChI: InChI=1S/C20H28N2O2/c1-14-11-15(2)13-17(12-14)20(24)22-9-7-16(8-10-22)3-6-19(23)21-18-4-5-18/h11-13,16,18H,3-10H2,1-2H3,(H,21,23)
• InChIKey: UNJICBNMNWYKJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]propanamide
• 别名: N-cyclopropyl-3-[1-(3,5-dimethylbenzoyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.519048
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8866594
• LogD (pH = 7.4): 2.8866599
• Log P: 2.8866599
• 摩尔折射率: 96.5003 cm^3
• 极化性: 36.695217 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: -5.18
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5