N-(2-chloro-3,5-difluorophenyl)-4-cyclopentyl-3-oxopiperazine-1-carboxamide

• ChemBase编号: 464085
• 分子式: C16H18ClF2N3O2
• 平均质量: 357.7828264
• 单一同位素质量: 357.10556095
• SMILES: C(=O)(N1CC(=O)N(CC1)C1CCCC1)Nc1c(c(cc(c1)F)F)Cl
• Canonical SMILES: Fc1cc(NC(=O)N2CCN(C(=O)C2)C2CCCC2)c(c(c1)F)Cl
• InChI: InChI=1S/C16H18ClF2N3O2/c17-15-12(19)7-10(18)8-13(15)20-16(24)21-5-6-22(14(23)9-21)11-3-1-2-4-11/h7-8,11H,1-6,9H2,(H,20,24)
• InChIKey: JNCXCEABFZSPIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-3,5-difluorophenyl)-4-cyclopentyl-3-oxopiperazine-1-carboxamide
• IUPAC传统名: N-(2-chloro-3,5-difluorophenyl)-4-cyclopentyl-3-oxopiperazine-1-carboxamide
• 别名: N-(2-chloro-3,5-difluorophenyl)-4-cyclopentyl-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.539324
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5157807
• LogD (pH = 7.4): 2.5157511
• Log P: 2.5157812
• 摩尔折射率: 86.7731 cm^3
• 极化性: 32.292816 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.14
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2