1-methyl-4-phenyl-3-(1-{[(1s,4s)-4-aminocyclohexyl]methyl}piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 839288
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1(c(nn(c1=O)C)C1CN(C[C@@H]2CC[C@H](N)CC2)CCC1)c1ccccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)CN1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C21H31N5O/c1-24-21(27)26(19-7-3-2-4-8-19)20(23-24)17-6-5-13-25(15-17)14-16-9-11-18(22)12-10-16/h2-4,7-8,16-18H,5-6,9-15,22H2,1H3/t16-,17?,18+
• InChIKey: IJBMCZWOQINHIX-ZZHLDLLYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-phenyl-3-(1-{[(1s,4s)-4-aminocyclohexyl]methyl}piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-methyl-4-phenyl-5-(1-{[(1s,4s)-4-aminocyclohexyl]methyl}piperidin-3-yl)-1,2,4-triazol-3-one
• 别名: 5-{1-[(cis-4-aminocyclohexyl)methyl]piperidin-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2036862
• LogD (pH = 7.4): -1.1974639
• Log P: 2.8086684
• 摩尔折射率: 107.3809 cm^3
• 极化性: 41.874504 Å^3
• 极化表面积: 65.17 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: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.73
• 极化表面积: 69.08 Å^2
• 可自由旋转的化学键: 4