1-(2,6-difluorobenzenesulfonyl)-4-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine

• ChemBase编号: 435019
• 分子式: C19H23F2N5O3S
• 平均质量: 439.4794264
• 单一同位素质量: 439.14896706
• SMILES: S(=O)(=O)(c1c(F)cccc1F)N1CCC(n2nnc(c2)C(=O)N2CCCCC2)CC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)S(=O)(=O)c1c(F)cccc1F)N1CCCCC1
• InChI: InChI=1S/C19H23F2N5O3S/c20-15-5-4-6-16(21)18(15)30(28,29)25-11-7-14(8-12-25)26-13-17(22-23-26)19(27)24-9-2-1-3-10-24/h4-6,13-14H,1-3,7-12H2
• InChIKey: GLYXUAYPFZUNCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-difluorobenzenesulfonyl)-4-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC传统名: 1-(2,6-difluorobenzenesulfonyl)-4-[4-(piperidine-1-carbonyl)-1,2,3-triazol-1-yl]piperidine
• 别名: 1-[(2,6-difluorophenyl)sulfonyl]-4-[4-(1-piperidinylcarbonyl)-1H-1,2,3-triazol-1-yl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7031081
• LogD (pH = 7.4): 1.7031082
• Log P: 1.7031082
• 摩尔折射率: 117.8653 cm^3
• 极化性: 40.50602 Å^3
• 极化表面积: 88.4 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: 7
• 质子供体: 0
• Log P: 1.07
• LOG S: -3.65
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 3