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

• ChemBase编号: 521319
• 分子式: C18H28N6
• 平均质量: 328.45512
• 单一同位素质量: 328.23754493
• SMILES: n1(c(nnc1C1CCN(Cc2ccncc2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1ccncc1)CN(C)C
• InChI: InChI=1S/C18H28N6/c1-4-24-17(14-22(2)3)20-21-18(24)16-7-11-23(12-8-16)13-15-5-9-19-10-6-15/h5-6,9-10,16H,4,7-8,11-14H2,1-3H3
• InChIKey: SNNDXHCYCFWESF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.1545491
• LogD (pH = 7.4): -0.3602797
• Log P: 0.6058626
• 摩尔折射率: 99.3667 cm^3
• 极化性: 37.376858 Å^3
• 极化表面积: 50.08 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: 0.69
• LOG S: 0.12
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6