3-methyl-3-phenyl-1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]piperidine

• ChemBase编号: 358174
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c12n(c(cc(n1)C(=O)N1CC(c3ccccc3)(CCC1)C)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-15(2)18-12-17(24-20-22-14-23-26(18)20)19(27)25-11-7-10-21(3,13-25)16-8-5-4-6-9-16/h4-6,8-9,12,14-15H,7,10-11,13H2,1-3H3
• InChIKey: DNDOJOCZQTZUNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-phenyl-1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]piperidine
• IUPAC传统名: 1-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}-3-methyl-3-phenylpiperidine
• 别名: 7-isopropyl-5-[(3-methyl-3-phenylpiperidin-1-yl)carbonyl][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): 3.7105951
• LogD (pH = 7.4): 3.7105956
• Log P: 3.7105956
• 摩尔折射率: 117.3567 cm^3
• 极化性: 39.71734 Å^3
• 极化表面积: 63.39 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: 4
• 质子供体: 0
• Log P: 2.39
• LOG S: -5.43
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 3