3-[3-ethyl-3-(hydroxymethyl)piperidine-1-carbonyl]-4-fluorobenzene-1-sulfonamide

• ChemBase编号: 659299
• 分子式: C15H21FN2O4S
• 平均质量: 344.4016432
• 单一同位素质量: 344.12060638
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(CO)(CCC2)CC)c(cc1)F)N
• Canonical SMILES: CCC1(CO)CCCN(C1)C(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C15H21FN2O4S/c1-2-15(10-19)6-3-7-18(9-15)14(20)12-8-11(23(17,21)22)4-5-13(12)16/h4-5,8,19H,2-3,6-7,9-10H2,1H3,(H2,17,21,22)
• InChIKey: KGVIPQQDQYHJKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-ethyl-3-(hydroxymethyl)piperidine-1-carbonyl]-4-fluorobenzene-1-sulfonamide
• IUPAC传统名: 3-[3-ethyl-3-(hydroxymethyl)piperidine-1-carbonyl]-4-fluorobenzenesulfonamide
• 别名: 3-{[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]carbonyl}-4-fluorobenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.549659
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.77707386
• LogD (pH = 7.4): 0.7743929
• Log P: 0.77710825
• 摩尔折射率: 84.6915 cm^3
• 极化性: 32.861492 Å^3
• 极化表面积: 100.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.31
• LOG S: -2.76
• 极化表面积: 100.7 Å^2
• 可自由旋转的化学键: 4