3-(4,4-difluoropiperidine-1-carbonyl)-N-(3-methoxypropyl)benzene-1-sulfonamide

• ChemBase编号: 647734
• 分子式: C16H22F2N2O4S
• 平均质量: 376.4186864
• 单一同位素质量: 376.12683463
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCC(CC2)(F)F)ccc1)NCCCOC
• Canonical SMILES: COCCCNS(=O)(=O)c1cccc(c1)C(=O)N1CCC(CC1)(F)F
• InChI: InChI=1S/C16H22F2N2O4S/c1-24-11-3-8-19-25(22,23)14-5-2-4-13(12-14)15(21)20-9-6-16(17,18)7-10-20/h2,4-5,12,19H,3,6-11H2,1H3
• InChIKey: TWAARDSMDDIUTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,4-difluoropiperidine-1-carbonyl)-N-(3-methoxypropyl)benzene-1-sulfonamide
• IUPAC传统名: 3-(4,4-difluoropiperidine-1-carbonyl)-N-(3-methoxypropyl)benzenesulfonamide
• 别名: 3-[(4,4-difluoropiperidin-1-yl)carbonyl]-N-(3-methoxypropyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.881381
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1836373
• LogD (pH = 7.4): 1.1823856
• Log P: 1.1836534
• 摩尔折射率: 89.4959 cm^3
• 极化性: 34.59488 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.48
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6