3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-{7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}piperidine

• ChemBase编号: 378261
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: c1(n2c(nn1)nc(cc2)C)C(=O)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: Cc1ccn2c(n1)nnc2C(=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H23N5O3/c1-14-6-9-26-18(23-24-20(26)22-14)19(27)25-8-3-7-21(2,12-25)11-15-4-5-16-17(10-15)29-13-28-16/h4-6,9-10H,3,7-8,11-13H2,1-2H3
• InChIKey: BHOUOPJBMXJXBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-{7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}piperidine
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-{7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}piperidine
• 别名: 3-{[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]carbonyl}-7-methyl[1,2,4]triazolo[4,3-a]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4486963
• LogD (pH = 7.4): 1.4486966
• Log P: 1.4486966
• 摩尔折射率: 109.4209 cm^3
• 极化性: 40.39807 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: 2.58
• LOG S: -5.35
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 3