4-[(2-fluorophenyl)methyl]-1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]piperidine

• ChemBase编号: 768946
• 分子式: C21H24FN5O
• 平均质量: 381.4465632
• 单一同位素质量: 381.19648863
• SMILES: c12n(c(cc(n1)C(=O)N1CCC(Cc3c(F)cccc3)CC1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)N1CCC(CC1)Cc1ccccc1F
• InChI: InChI=1S/C21H24FN5O/c1-14(2)19-12-18(25-21-23-13-24-27(19)21)20(28)26-9-7-15(8-10-26)11-16-5-3-4-6-17(16)22/h3-6,12-15H,7-11H2,1-2H3
• InChIKey: QLQWTEVKJKUUEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-fluorophenyl)methyl]-1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]piperidine
• IUPAC传统名: 4-[(2-fluorophenyl)methyl]-1-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}piperidine
• 别名: 5-{[4-(2-fluorobenzyl)piperidin-1-yl]carbonyl}-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.841911
• LogD (pH = 7.4): 3.8419118
• Log P: 3.8419118
• 摩尔折射率: 117.853 cm^3
• 极化性: 39.32843 Å^3
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.97
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4