2-fluoro-N-(3-methoxypropyl)-4-methyl-N-(1-methylpiperidin-4-yl)benzene-1-sulfonamide

• ChemBase编号: 512588
• 分子式: C17H27FN2O3S
• 平均质量: 358.4712832
• 单一同位素质量: 358.17264195
• SMILES: S(=O)(=O)(c1c(cc(cc1)C)F)N(C1CCN(CC1)C)CCCOC
• Canonical SMILES: COCCCN(S(=O)(=O)c1ccc(cc1F)C)C1CCN(CC1)C
• InChI: InChI=1S/C17H27FN2O3S/c1-14-5-6-17(16(18)13-14)24(21,22)20(9-4-12-23-3)15-7-10-19(2)11-8-15/h5-6,13,15H,4,7-12H2,1-3H3
• InChIKey: URTRIIDOFIPLQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-(3-methoxypropyl)-4-methyl-N-(1-methylpiperidin-4-yl)benzene-1-sulfonamide
• IUPAC传统名: 2-fluoro-N-(3-methoxypropyl)-4-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide
• 别名: 2-fluoro-N-(3-methoxypropyl)-4-methyl-N-(1-methyl-4-piperidinyl)benzenesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.44339317
• LogD (pH = 7.4): 1.257292
• Log P: 1.7225424
• 摩尔折射率: 94.6269 cm^3
• 极化性: 36.96618 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.75
• LOG S: -3.15
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6