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

• ChemBase编号: 457174
• 分子式: C19H24FN5O2
• 平均质量: 373.4245632
• 单一同位素质量: 373.19140325
• SMILES: c1(nnn(c1)CCN(C(=O)Cc1c(F)cccc1)C)C(=O)N1CCCCC1
• Canonical SMILES: O=C(N(CCn1nnc(c1)C(=O)N1CCCCC1)C)Cc1ccccc1F
• InChI: InChI=1S/C19H24FN5O2/c1-23(18(26)13-15-7-3-4-8-16(15)20)11-12-25-14-17(21-22-25)19(27)24-9-5-2-6-10-24/h3-4,7-8,14H,2,5-6,9-13H2,1H3
• InChIKey: ZBNKHXVNYLFSAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7770194
• LogD (pH = 7.4): 1.7770195
• Log P: 1.7770195
• 摩尔折射率: 111.1888 cm^3
• 极化性: 37.32083 Å^3
• 极化表面积: 71.33 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: 5
• 质子供体: 0
• Log P: 1.17
• LOG S: -3.39
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6