6-[4-({[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}amino)piperidin-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 747128
• 分子式: C22H25N7
• 平均质量: 387.4808
• 单一同位素质量: 387.21714384
• SMILES: n1(c(nnc1)CNC1CCN(c2ncc(C#N)cc2)CC1)CCc1ccccc1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCC(CC1)NCc1nncn1CCc1ccccc1
• InChI: InChI=1S/C22H25N7/c23-14-19-6-7-21(25-15-19)28-12-9-20(10-13-28)24-16-22-27-26-17-29(22)11-8-18-4-2-1-3-5-18/h1-7,15,17,20,24H,8-13,16H2
• InChIKey: MZMPBVMOXIRUBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-({[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}amino)piperidin-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 6-[4-({[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl}amino)piperidin-1-yl]pyridine-3-carbonitrile
• 别名: 6-[4-({[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}amino)piperidin-1-yl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3036709
• LogD (pH = 7.4): 1.3987818
• Log P: 1.9134574
• 摩尔折射率: 115.8961 cm^3
• 极化性: 42.895306 Å^3
• 极化表面积: 82.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.34
• 极化表面积: 82.66 Å^2
• 可自由旋转的化学键: 7