1-cyclopropyl-N-[(4-methylphenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 619468
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: N1(CC(C(=O)NCc2ccc(cc2)C)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)NCc1ccc(cc1)C
• InChI: InChI=1S/C17H22N2O2/c1-12-2-4-13(5-3-12)10-18-17(21)14-6-9-16(20)19(11-14)15-7-8-15/h2-5,14-15H,6-11H2,1H3,(H,18,21)
• InChIKey: QJYRATOIYWFBOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-[(4-methylphenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-[(4-methylphenyl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopropyl-N-(4-methylbenzyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.668136
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5874797
• LogD (pH = 7.4): 1.58748
• Log P: 1.58748
• 摩尔折射率: 81.4254 cm^3
• 极化性: 31.464066 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 1.73
• LOG S: -2.83
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4