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

• ChemBase编号: 829372
• 分子式: C19H21F2N3OS
• 平均质量: 377.4513464
• 单一同位素质量: 377.13733975
• SMILES: C(=O)(N1CCC(CC1)(F)F)Nc1ccc(SCCc2ncccc2)cc1
• Canonical SMILES: O=C(N1CCC(CC1)(F)F)Nc1ccc(cc1)SCCc1ccccn1
• InChI: InChI=1S/C19H21F2N3OS/c20-19(21)9-12-24(13-10-19)18(25)23-16-4-6-17(7-5-16)26-14-8-15-3-1-2-11-22-15/h1-7,11H,8-10,12-14H2,(H,23,25)
• InChIKey: YOHFDRRXMQFTFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.452521
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4740021
• LogD (pH = 7.4): 3.7393675
• Log P: 3.7442112
• 摩尔折射率: 100.4347 cm^3
• 极化性: 37.751694 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 2.34
• LOG S: -2.65
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5