4,4-difluoro-N-{4-[2-(pyridin-2-yl)ethyl]phenyl}piperidine-1-carboxamide

• ChemBase编号: 783221
• 分子式: C19H21F2N3O
• 平均质量: 345.3863464
• 单一同位素质量: 345.16526875
• SMILES: C(=O)(N1CCC(CC1)(F)F)Nc1ccc(CCc2ncccc2)cc1
• Canonical SMILES: O=C(N1CCC(CC1)(F)F)Nc1ccc(cc1)CCc1ccccn1
• InChI: InChI=1S/C19H21F2N3O/c20-19(21)10-13-24(14-11-19)18(25)23-17-8-5-15(6-9-17)4-7-16-3-1-2-12-22-16/h1-3,5-6,8-9,12H,4,7,10-11,13-14H2,(H,23,25)
• InChIKey: UBDCMEOMOKQIMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4-difluoro-N-{4-[2-(pyridin-2-yl)ethyl]phenyl}piperidine-1-carboxamide
• IUPAC传统名: 4,4-difluoro-N-{4-[2-(pyridin-2-yl)ethyl]phenyl}piperidine-1-carboxamide
• 别名: 4,4-difluoro-N-[4-(2-pyridin-2-ylethyl)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.721331
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2595606
• LogD (pH = 7.4): 3.5807226
• Log P: 3.587093
• 摩尔折射率: 92.7512 cm^3
• 极化性: 34.628838 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.34
• LOG S: -2.42
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4