4-({4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)benzonitrile

• ChemBase编号: 664755
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: n1(c(nnc1C1CCN(Cc2ccc(C#N)cc2)CC1)CN1CCOCC1)C
• Canonical SMILES: N#Cc1ccc(cc1)CN1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C21H28N6O/c1-25-20(16-27-10-12-28-13-11-27)23-24-21(25)19-6-8-26(9-7-19)15-18-4-2-17(14-22)3-5-18/h2-5,19H,6-13,15-16H2,1H3
• InChIKey: JDOLISZLBFKFGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6648196
• LogD (pH = 7.4): 0.17891465
• Log P: 1.1043228
• 摩尔折射率: 111.5711 cm^3
• 极化性: 41.90971 Å^3
• 极化表面积: 70.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.12
• 极化表面积: 70.21 Å^2
• 可自由旋转的化学键: 5