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

• ChemBase编号: 324130
• 分子式: C22H30N6
• 平均质量: 378.5138
• 单一同位素质量: 378.25319499
• SMILES: n1(c(nnc1C1CCN(Cc2cc(C#N)ccc2)CC1)CN1CCCCC1)C
• Canonical SMILES: N#Cc1cccc(c1)CN1CCC(CC1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C22H30N6/c1-26-21(17-27-10-3-2-4-11-27)24-25-22(26)20-8-12-28(13-9-20)16-19-7-5-6-18(14-19)15-23/h5-7,14,20H,2-4,8-13,16-17H2,1H3
• InChIKey: OFGHSWJIXZRLRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8988184
• LogD (pH = 7.4): 1.1936696
• Log P: 2.1731894
• 摩尔折射率: 114.6386 cm^3
• 极化性: 43.063423 Å^3
• 极化表面积: 60.98 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: 5
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.22
• 极化表面积: 60.98 Å^2
• 可自由旋转的化学键: 5