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

• ChemBase编号: 819687
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1(c(nnc1C1CCN(C(=O)c2ccccc2)CC1)CN1CCOCC1)C
• Canonical SMILES: O=C(c1ccccc1)N1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C20H27N5O2/c1-23-18(15-24-11-13-27-14-12-24)21-22-19(23)16-7-9-25(10-8-16)20(26)17-5-3-2-4-6-17/h2-6,16H,7-15H2,1H3
• InChIKey: WEBWYBYOFPJCEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(1-benzoylpiperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}morpholine
• IUPAC传统名: 4-{[5-(1-benzoylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methyl}morpholine
• 别名: 4-{[5-(1-benzoylpiperidin-4-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): 0.53825355
• LogD (pH = 7.4): 0.60391754
• Log P: 0.6048223
• 摩尔折射率: 106.1786 cm^3
• 极化性: 39.63355 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: 0.28
• LOG S: -3.44
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4