N-(3-chloro-2-fluorophenyl)-4-(pyrrolidin-3-yl)piperazine-1-carboxamide

• ChemBase编号: 712946
• 分子式: C15H20ClFN4O
• 平均质量: 326.7969032
• 单一同位素质量: 326.13096718
• SMILES: C(=O)(N1CCN(CC1)C1CCNC1)Nc1c(c(Cl)ccc1)F
• Canonical SMILES: O=C(N1CCN(CC1)C1CNCC1)Nc1cccc(c1F)Cl
• InChI: InChI=1S/C15H20ClFN4O/c16-12-2-1-3-13(14(12)17)19-15(22)21-8-6-20(7-9-21)11-4-5-18-10-11/h1-3,11,18H,4-10H2,(H,19,22)
• InChIKey: DOPLMJATSPCHDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-2-fluorophenyl)-4-(pyrrolidin-3-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(3-chloro-2-fluorophenyl)-4-(pyrrolidin-3-yl)piperazine-1-carboxamide
• 别名: N-(3-chloro-2-fluorophenyl)-4-pyrrolidin-3-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.413732
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7732503
• LogD (pH = 7.4): -1.4980199
• Log P: 1.1393244
• 摩尔折射率: 85.7534 cm^3
• 极化性: 32.4415 Å^3
• 极化表面积: 47.61 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: 3
• 质子供体: 2
• Log P: 1.41
• LOG S: -2.79
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 2