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

• ChemBase编号: 699484
• 分子式: C19H21F2N3O2
• 平均质量: 361.3857464
• 单一同位素质量: 361.16018337
• SMILES: C(=O)(N1CCC(CC1)(F)F)Nc1c(OCCc2ncccc2)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)(F)F)Nc1ccccc1OCCc1ccccn1
• InChI: InChI=1S/C19H21F2N3O2/c20-19(21)9-12-24(13-10-19)18(25)23-16-6-1-2-7-17(16)26-14-8-15-5-3-4-11-22-15/h1-7,11H,8-10,12-14H2,(H,23,25)
• InChIKey: SFRFGVNEQNZGKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.876194
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8741493
• LogD (pH = 7.4): 3.0590775
• Log P: 3.062101
• 摩尔折射率: 94.0898 cm^3
• 极化性: 35.421337 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.64
• LOG S: -1.94
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5