4,4-difluoro-N-[4-(1H-imidazol-1-yl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 745669
• 分子式: C15H16F2N4O
• 平均质量: 306.3105464
• 单一同位素质量: 306.12921759
• SMILES: C(=O)(N1CCC(CC1)(F)F)Nc1ccc(n2cncc2)cc1
• Canonical SMILES: O=C(N1CCC(CC1)(F)F)Nc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C15H16F2N4O/c16-15(17)5-8-20(9-6-15)14(22)19-12-1-3-13(4-2-12)21-10-7-18-11-21/h1-4,7,10-11H,5-6,8-9H2,(H,19,22)
• InChIKey: AYSKJDPWXJTOEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4-difluoro-N-[4-(1H-imidazol-1-yl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 4,4-difluoro-N-[4-(imidazol-1-yl)phenyl]piperidine-1-carboxamide
• 别名: 4,4-difluoro-N-[4-(1H-imidazol-1-yl)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.8070545
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.682315
• LogD (pH = 7.4): 2.125103
• Log P: 2.1576512
• 摩尔折射率: 88.9421 cm^3
• 极化性: 29.526674 Å^3
• 极化表面积: 50.16 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: 1.11
• LOG S: -2.38
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2