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

• ChemBase编号: 760757
• 分子式: C20H28N6
• 平均质量: 352.47652
• 单一同位素质量: 352.23754493
• SMILES: n1(c(nnc1C1CCN(Cc2cc(C#N)ccc2)CC1)CN(C)C)CC
• Canonical SMILES: N#Cc1cccc(c1)CN1CCC(CC1)c1nnc(n1CC)CN(C)C
• InChI: InChI=1S/C20H28N6/c1-4-26-19(15-24(2)3)22-23-20(26)18-8-10-25(11-9-18)14-17-7-5-6-16(12-17)13-21/h5-7,12,18H,4,8-11,14-15H2,1-3H3
• InChIKey: HTSLVPACJVNTKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]benzonitrile
• IUPAC传统名: 3-[(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]benzonitrile
• 别名: 3-[(4-{5-[(dimethylamino)methyl]-4-ethyl-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): -2.0196395
• LogD (pH = 7.4): 0.7740785
• Log P: 1.6796312
• 摩尔折射率: 107.2452 cm^3
• 极化性: 40.108185 Å^3
• 极化表面积: 60.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.62
• LOG S: -2.41
• 极化表面积: 60.98 Å^2
• 可自由旋转的化学键: 6