3-[3-(2-carbamoylethyl)piperidin-1-yl]-N-(3,5-dimethylphenyl)-3-oxopropanamide

• ChemBase编号: 445727
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C(=O)(N1CC(CCC(=O)N)CCC1)CC(=O)Nc1cc(cc(c1)C)C
• Canonical SMILES: O=C(CC(=O)N1CCCC(C1)CCC(=O)N)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C19H27N3O3/c1-13-8-14(2)10-16(9-13)21-18(24)11-19(25)22-7-3-4-15(12-22)5-6-17(20)23/h8-10,15H,3-7,11-12H2,1-2H3,(H2,20,23)(H,21,24)
• InChIKey: QPNRSPKMLFAHOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-carbamoylethyl)piperidin-1-yl]-N-(3,5-dimethylphenyl)-3-oxopropanamide
• IUPAC传统名: 3-[3-(2-carbamoylethyl)piperidin-1-yl]-N-(3,5-dimethylphenyl)-3-oxopropanamide
• 别名: 3-[3-(3-amino-3-oxopropyl)piperidin-1-yl]-N-(3,5-dimethylphenyl)-3-oxopropanamide

理论计算性质

JChem

• Acid pKa: 13.11794
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7477287
• LogD (pH = 7.4): 1.747728
• Log P: 1.7477288
• 摩尔折射率: 98.2663 cm^3
• 极化性: 37.01161 Å^3
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.26
• LOG S: -2.8
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 6