N-(4-chloro-3-fluorophenyl)-3-(pyrrolidine-1-carbonyl)piperidine-1-carboxamide

• ChemBase编号: 508750
• 分子式: C17H21ClFN3O2
• 平均质量: 353.8189432
• 单一同位素质量: 353.13063283
• SMILES: C(=O)(N1CC(C(=O)N2CCCC2)CCC1)Nc1cc(c(cc1)Cl)F
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)N1CCCC1)Nc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C17H21ClFN3O2/c18-14-6-5-13(10-15(14)19)20-17(24)22-9-3-4-12(11-22)16(23)21-7-1-2-8-21/h5-6,10,12H,1-4,7-9,11H2,(H,20,24)
• InChIKey: IWJITKLBLZNYMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-3-fluorophenyl)-3-(pyrrolidine-1-carbonyl)piperidine-1-carboxamide
• IUPAC传统名: N-(4-chloro-3-fluorophenyl)-3-(pyrrolidine-1-carbonyl)piperidine-1-carboxamide
• 别名: N-(4-chloro-3-fluorophenyl)-3-(pyrrolidin-1-ylcarbonyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.931494
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.346734
• LogD (pH = 7.4): 2.3467333
• Log P: 2.3467345
• 摩尔折射率: 91.7968 cm^3
• 极化性: 34.321346 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: 2.8
• LOG S: -4.17
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2