N,N-dimethyl-3-(3-phenylpropanoyl)piperidine-1-carboxamide

• ChemBase编号: 510871
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: C(=O)(N1CC(C(=O)CCc2ccccc2)CCC1)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)CCc1ccccc1
• InChI: InChI=1S/C17H24N2O2/c1-18(2)17(21)19-12-6-9-15(13-19)16(20)11-10-14-7-4-3-5-8-14/h3-5,7-8,15H,6,9-13H2,1-2H3
• InChIKey: IEFICSRJUHHHSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-(3-phenylpropanoyl)piperidine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-3-(3-phenylpropanoyl)piperidine-1-carboxamide
• 别名: N,N-dimethyl-3-(3-phenylpropanoyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 19.638786
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3684223
• LogD (pH = 7.4): 2.3684225
• Log P: 2.3684225
• 摩尔折射率: 83.8313 cm^3
• 极化性: 32.27125 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.17
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4