N-[2-(dimethylamino)ethyl]-1-[1-(2-fluorobenzenesulfonyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 318173
• 分子式: C18H25FN6O3S
• 平均质量: 424.4929032
• 单一同位素质量: 424.16928791
• SMILES: S(=O)(=O)(c1c(F)cccc1)N1CCC(n2nnc(c2)C(=O)NCCN(C)C)CC1
• Canonical SMILES: CN(CCNC(=O)c1nnn(c1)C1CCN(CC1)S(=O)(=O)c1ccccc1F)C
• InChI: InChI=1S/C18H25FN6O3S/c1-23(2)12-9-20-18(26)16-13-25(22-21-16)14-7-10-24(11-8-14)29(27,28)17-6-4-3-5-15(17)19/h3-6,13-14H,7-12H2,1-2H3,(H,20,26)
• InChIKey: PTMJUZRHNZSXIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-1-[1-(2-fluorobenzenesulfonyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-1-[1-(2-fluorobenzenesulfonyl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-1-{1-[(2-fluorophenyl)sulfonyl]-4-piperidinyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.709011
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3827307
• LogD (pH = 7.4): -0.63416606
• Log P: 0.5050086
• 摩尔折射率: 118.6293 cm^3
• 极化性: 41.14098 Å^3
• 极化表面积: 100.43 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: 8
• 质子供体: 1
• Log P: 2.07
• LOG S: -2.94
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 5