1-cyclopentyl-N-[(2,3-difluoro-4-methylphenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 449033
• 分子式: C19H24F2N2O2
• 平均质量: 350.4028664
• 单一同位素质量: 350.18058446
• SMILES: N1(CC(C(=O)NCc2c(c(c(cc2)C)F)F)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCc1ccc(c(c1F)F)C
• InChI: InChI=1S/C19H24F2N2O2/c1-12-6-7-13(18(21)17(12)20)10-22-19(25)14-8-9-16(24)23(11-14)15-4-2-3-5-15/h6-7,14-15H,2-5,8-11H2,1H3,(H,22,25)
• InChIKey: QZTSIXMSRTTWQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[(2,3-difluoro-4-methylphenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[(2,3-difluoro-4-methylphenyl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-(2,3-difluoro-4-methylbenzyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.253067
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7620208
• LogD (pH = 7.4): 2.762021
• Log P: 2.762021
• 摩尔折射率: 91.0602 cm^3
• 极化性: 34.547638 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: 3.06
• LOG S: -4.53
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4