4-fluoro-3-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]benzene-1-sulfonamide

• ChemBase编号: 583011
• 分子式: C16H22FN3O3S
• 平均质量: 355.4275832
• 单一同位素质量: 355.1365908
• SMILES: N1(C(=O)c2cc(S(=O)(=O)N)ccc2F)CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C16H22FN3O3S/c1-11-4-2-3-7-20(11)12-9-19(10-12)16(21)14-8-13(24(18,22)23)5-6-15(14)17/h5-6,8,11-12H,2-4,7,9-10H2,1H3,(H2,18,22,23)
• InChIKey: IKMPOHXVITVVSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-3-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]benzene-1-sulfonamide
• IUPAC传统名: 4-fluoro-3-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]benzenesulfonamide
• 别名: 4-fluoro-3-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]carbonyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.554025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.86342144
• LogD (pH = 7.4): 0.7975057
• Log P: 1.0839835
• 摩尔折射率: 89.5852 cm^3
• 极化性: 34.831375 Å^3
• 极化表面积: 83.71 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: 1
• Log P: 0.17
• LOG S: -3.25
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 3