4-cyclopentyl-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-oxopiperazine-1-carboxamide

• ChemBase编号: 450018
• 分子式: C17H19F4N3O2
• 平均质量: 373.3452728
• 单一同位素质量: 373.14133974
• SMILES: C(=O)(N1CC(=O)N(CC1)C1CCCC1)Nc1c(c(C(F)(F)F)ccc1)F
• Canonical SMILES: O=C(N1CCN(C(=O)C1)C1CCCC1)Nc1cccc(c1F)C(F)(F)F
• InChI: InChI=1S/C17H19F4N3O2/c18-15-12(17(19,20)21)6-3-7-13(15)22-16(26)23-8-9-24(14(25)10-23)11-4-1-2-5-11/h3,6-7,11H,1-2,4-5,8-10H2,(H,22,26)
• InChIKey: HQZMYUAYCPJERV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-oxopiperazine-1-carboxamide
• IUPAC传统名: 4-cyclopentyl-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-oxopiperazine-1-carboxamide
• 别名: 4-cyclopentyl-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.294786
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6468823
• LogD (pH = 7.4): 2.6468303
• Log P: 2.646883
• 摩尔折射率: 87.7256 cm^3
• 极化性: 31.832409 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.24
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3