4,4-difluoro-N-(3-methanesulfonamido-4-methoxyphenyl)piperidine-1-carboxamide

• ChemBase编号: 353028
• 分子式: C14H19F2N3O4S
• 平均质量: 363.3801664
• 单一同位素质量: 363.10643354
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)N2CCC(CC2)(F)F)ccc1OC)C
• Canonical SMILES: COc1ccc(cc1NS(=O)(=O)C)NC(=O)N1CCC(CC1)(F)F
• InChI: InChI=1S/C14H19F2N3O4S/c1-23-12-4-3-10(9-11(12)18-24(2,21)22)17-13(20)19-7-5-14(15,16)6-8-19/h3-4,9,18H,5-8H2,1-2H3,(H,17,20)
• InChIKey: APMWOKGTINLRRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4-difluoro-N-(3-methanesulfonamido-4-methoxyphenyl)piperidine-1-carboxamide
• IUPAC传统名: 4,4-difluoro-N-(3-methanesulfonamido-4-methoxyphenyl)piperidine-1-carboxamide
• 别名: 4,4-difluoro-N-{4-methoxy-3-[(methylsulfonyl)amino]phenyl}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 7.493584
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6060717
• LogD (pH = 7.4): 0.39139682
• Log P: 0.6099547
• 摩尔折射率: 84.1401 cm^3
• 极化性: 32.340588 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.46
• LOG S: -2.24
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 3