1-cyclopropyl-N-[(5-fluoro-2-methylphenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 816511
• 分子式: C17H21FN2O2
• 平均质量: 304.3592432
• 单一同位素质量: 304.15870614
• SMILES: N1(CC(C(=O)NCc2c(ccc(c2)F)C)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)NCc1cc(F)ccc1C
• InChI: InChI=1S/C17H21FN2O2/c1-11-2-4-14(18)8-13(11)9-19-17(22)12-3-7-16(21)20(10-12)15-5-6-15/h2,4,8,12,15H,3,5-7,9-10H2,1H3,(H,19,22)
• InChIKey: NCLAIUFRSZTPLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-[(5-fluoro-2-methylphenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-[(5-fluoro-2-methylphenyl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopropyl-N-(5-fluoro-2-methylbenzyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.834143
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7301817
• LogD (pH = 7.4): 1.7301818
• Log P: 1.7301818
• 摩尔折射率: 81.6418 cm^3
• 极化性: 31.154078 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: 1.82
• LOG S: -2.89
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4