3-(1-cycloheptylpiperidin-3-yl)-1-methyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 676998
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1(c(nn(c1=O)C)C1CN(C2CCCCCC2)CCC1)c1ccccc1
• Canonical SMILES: Cn1nc(n(c1=O)c1ccccc1)C1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C21H30N4O/c1-23-21(26)25(19-13-7-4-8-14-19)20(22-23)17-10-9-15-24(16-17)18-11-5-2-3-6-12-18/h4,7-8,13-14,17-18H,2-3,5-6,9-12,15-16H2,1H3
• InChIKey: YPPQKWWYCRBSQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cycloheptylpiperidin-3-yl)-1-methyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(1-cycloheptylpiperidin-3-yl)-2-methyl-4-phenyl-1,2,4-triazol-3-one
• 别名: 5-(1-cycloheptylpiperidin-3-yl)-2-methyl-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3031238
• LogD (pH = 7.4): 2.953374
• Log P: 4.4318247
• 摩尔折射率: 103.9241 cm^3
• 极化性: 40.348442 Å^3
• 极化表面积: 39.15 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: 3
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.35
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 3