1-{2-[(2,4-dimethylphenyl)carbamoyl]acetyl}piperidine-3-carboxamide

• ChemBase编号: 850447
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: N1(C(=O)CC(=O)Nc2c(cc(cc2)C)C)CC(C(=O)N)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CC(=O)N1CCCC(C1)C(=O)N
• InChI: InChI=1S/C17H23N3O3/c1-11-5-6-14(12(2)8-11)19-15(21)9-16(22)20-7-3-4-13(10-20)17(18)23/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H2,18,23)(H,19,21)
• InChIKey: DKFPSOHFRIBSJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2,4-dimethylphenyl)carbamoyl]acetyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{2-[(2,4-dimethylphenyl)carbamoyl]acetyl}piperidine-3-carboxamide
• 别名: 1-{3-[(2,4-dimethylphenyl)amino]-3-oxopropanoyl}piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.178094
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1925124
• LogD (pH = 7.4): 1.1925117
• Log P: 1.1925124
• 摩尔折射率: 89.0132 cm^3
• 极化性: 33.338387 Å^3
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.16
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 4