4-{[5-(1-benzoylpiperidin-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}morpholine

• ChemBase编号: 486040
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(C(=O)c2ccccc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C(=O)c1ccccc1)CN1CCOCC1
• InChI: InChI=1S/C20H27N5O2/c1-23-18(15-24-10-12-27-13-11-24)21-22-19(23)17-8-5-9-25(14-17)20(26)16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-15H2,1H3
• InChIKey: CSNJEVIZUZCWLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(1-benzoylpiperidin-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}morpholine
• IUPAC传统名: 4-{[5-(1-benzoylpiperidin-3-yl)-4-methyl-1,2,4-triazol-3-yl]methyl}morpholine
• 别名: 4-{[5-(1-benzoylpiperidin-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6943308
• LogD (pH = 7.4): 0.7598275
• Log P: 0.76072973
• 摩尔折射率: 106.0246 cm^3
• 极化性: 39.633465 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.33
• LOG S: -3.49
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4