3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperidine

• ChemBase编号: 585556
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: O=C(c1nn2c(n1)nccc2)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H21N5O3/c1-20(11-14-4-5-15-16(10-14)28-13-27-15)6-2-8-24(12-20)18(26)17-22-19-21-7-3-9-25(19)23-17/h3-5,7,9-10H,2,6,8,11-13H2,1H3
• InChIKey: LEUXGVDXHWYVOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperidine
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperidine
• 别名: 2-{[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.2121172
• LogD (pH = 7.4): 3.2121174
• Log P: 3.2121174
• 摩尔折射率: 113.6122 cm^3
• 极化性: 38.62692 Å^3
• 极化表面积: 81.85 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: 6
• 质子供体: 0
• Log P: 2.12
• LOG S: -4.78
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 3