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

• ChemBase编号: 709902
• 分子式: C24H23N5O
• 平均质量: 397.47232
• 单一同位素质量: 397.19026038
• SMILES: c1(n2c(nn1)nc(cc2)C)C(=O)N1CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: Cc1ccn2c(n1)nnc2C(=O)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H23N5O/c1-18-13-16-29-21(26-27-23(29)25-18)22(30)28-15-8-14-24(17-28,19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-7,9-13,16H,8,14-15,17H2,1H3
• InChIKey: GMKQITCAMCBXJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-3,3-diphenylpiperidine
• IUPAC传统名: 1-{7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-3,3-diphenylpiperidine
• 别名: 3-[(3,3-diphenylpiperidin-1-yl)carbonyl]-7-methyl[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): 2.514698
• LogD (pH = 7.4): 2.5146985
• Log P: 2.5146985
• 摩尔折射率: 129.6424 cm^3
• 极化性: 43.80412 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: 3.23
• LOG S: -5.5
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 3