N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetamide

• ChemBase编号: 617006
• 分子式: C19H21FN6O
• 平均质量: 368.4080432
• 单一同位素质量: 368.17608754
• SMILES: c12n(ncn1)cc(cn2)CC(=O)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(Cc1cnc2n(c1)ncn2)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C19H21FN6O/c20-17-6-2-1-4-15(17)11-25-7-3-5-16(12-25)24-18(27)8-14-9-21-19-22-13-23-26(19)10-14/h1-2,4,6,9-10,13,16H,3,5,7-8,11-12H2,(H,24,27)
• InChIKey: SXNJCMLOWWRTCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-2-[1,2,4]triazolo[1,5-a]pyrimidin-6-ylacetamide

理论计算性质

JChem

• Acid pKa: 14.48428
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12470643
• LogD (pH = 7.4): 1.3889861
• Log P: 1.6184185
• 摩尔折射率: 111.6907 cm^3
• 极化性: 37.53453 Å^3
• 极化表面积: 75.42 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: 6
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.82
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 5