N-(2,2-difluoroethyl)-4-(3-ethyl-3-hydroxypiperidine-1-carbonyl)benzene-1-sulfonamide

• ChemBase编号: 708033
• 分子式: C16H22F2N2O4S
• 平均质量: 376.4186864
• 单一同位素质量: 376.12683463
• SMILES: S(=O)(=O)(NCC(F)F)c1ccc(C(=O)N2CC(O)(CCC2)CC)cc1
• Canonical SMILES: CCC1(O)CCCN(C1)C(=O)c1ccc(cc1)S(=O)(=O)NCC(F)F
• InChI: InChI=1S/C16H22F2N2O4S/c1-2-16(22)8-3-9-20(11-16)15(21)12-4-6-13(7-5-12)25(23,24)19-10-14(17)18/h4-7,14,19,22H,2-3,8-11H2,1H3
• InChIKey: WJOKCUOQQLSTFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-difluoroethyl)-4-(3-ethyl-3-hydroxypiperidine-1-carbonyl)benzene-1-sulfonamide
• IUPAC传统名: N-(2,2-difluoroethyl)-4-(3-ethyl-3-hydroxypiperidine-1-carbonyl)benzenesulfonamide
• 别名: N-(2,2-difluoroethyl)-4-[(3-ethyl-3-hydroxy-1-piperidinyl)carbonyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.873424
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1456795
• LogD (pH = 7.4): 1.133144
• Log P: 1.1458424
• 摩尔折射率: 89.2105 cm^3
• 极化性: 34.52807 Å^3
• 极化表面积: 86.71 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: 4
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.52
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4