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

• ChemBase编号: 654745
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1(c(nn(c1=O)C)C1CN(C2CCCCC2)CCC1)c1ccccc1
• Canonical SMILES: Cn1nc(n(c1=O)c1ccccc1)C1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C20H28N4O/c1-22-20(25)24(18-12-6-3-7-13-18)19(21-22)16-9-8-14-23(15-16)17-10-4-2-5-11-17/h3,6-7,12-13,16-17H,2,4-5,8-11,14-15H2,1H3
• InChIKey: ZKILKYKQBPXANR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclohexylpiperidin-3-yl)-1-methyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(1-cyclohexylpiperidin-3-yl)-2-methyl-4-phenyl-1,2,4-triazol-3-one
• 别名: 5-(1-cyclohexylpiperidin-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): 1.014168
• LogD (pH = 7.4): 2.7392113
• Log P: 3.987256
• 摩尔折射率: 99.3231 cm^3
• 极化性: 38.50547 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: 2.44
• LOG S: -3.77
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 3