4-fluoro-N-methyl-N-{2-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}benzene-1-sulfonamide

• ChemBase编号: 371074
• 分子式: C17H22FN5O3S
• 平均质量: 395.4516832
• 单一同位素质量: 395.14273881
• SMILES: S(=O)(=O)(N(CCn1nnc(C(=O)N2CCCCC2)c1)C)c1ccc(cc1)F
• Canonical SMILES: CN(S(=O)(=O)c1ccc(cc1)F)CCn1nnc(c1)C(=O)N1CCCCC1
• InChI: InChI=1S/C17H22FN5O3S/c1-21(27(25,26)15-7-5-14(18)6-8-15)11-12-23-13-16(19-20-23)17(24)22-9-3-2-4-10-22/h5-8,13H,2-4,9-12H2,1H3
• InChIKey: YDDOEHMNGCRGRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-methyl-N-{2-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}benzene-1-sulfonamide
• IUPAC传统名: 4-fluoro-N-methyl-N-{2-[4-(piperidine-1-carbonyl)-1,2,3-triazol-1-yl]ethyl}benzenesulfonamide
• 别名: 4-fluoro-N-methyl-N-{2-[4-(1-piperidinylcarbonyl)-1H-1,2,3-triazol-1-yl]ethyl}benzenesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5522445
• LogD (pH = 7.4): 1.5522447
• Log P: 1.5522447
• 摩尔折射率: 110.2169 cm^3
• 极化性: 37.78594 Å^3
• 极化表面积: 88.4 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: 7
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.88
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 5