1-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-3-methyl-3-phenylpiperidine

• ChemBase编号: 789859
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(n2c(nn1)nc(cc2C)C)C(=O)N1CC(c2ccccc2)(CCC1)C
• Canonical SMILES: Cc1cc(C)n2c(n1)nnc2C(=O)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C20H23N5O/c1-14-12-15(2)25-17(22-23-19(25)21-14)18(26)24-11-7-10-20(3,13-24)16-8-5-4-6-9-16/h4-6,8-9,12H,7,10-11,13H2,1-3H3
• InChIKey: VKWMHXRBFIFOEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-3-methyl-3-phenylpiperidine
• IUPAC传统名: 1-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-3-methyl-3-phenylpiperidine
• 别名: 5,7-dimethyl-3-[(3-methyl-3-phenylpiperidin-1-yl)carbonyl][1,2,4]triazolo[4,3-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5804552
• LogD (pH = 7.4): 1.5804558
• Log P: 1.5804558
• 摩尔折射率: 104.2027 cm^3
• 极化性: 37.818268 Å^3
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -5.02
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 2