1-(pyridin-2-ylmethyl)-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}piperidin-4-amine

• ChemBase编号: 401302
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: n1(ncnc1)c1ccc(CNC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: c1ccc(nc1)CN1CCC(CC1)NCc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C20H24N6/c1-2-10-22-19(3-1)14-25-11-8-18(9-12-25)23-13-17-4-6-20(7-5-17)26-16-21-15-24-26/h1-7,10,15-16,18,23H,8-9,11-14H2
• InChIKey: NOSMRTBRHRWVQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-2-ylmethyl)-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}piperidin-4-amine
• IUPAC传统名: 1-(pyridin-2-ylmethyl)-N-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}piperidin-4-amine
• 别名: 1-(pyridin-2-ylmethyl)-N-[4-(1H-1,2,4-triazol-1-yl)benzyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3193166
• LogD (pH = 7.4): -0.97243834
• Log P: 1.5459722
• 摩尔折射率: 104.2264 cm^3
• 极化性: 40.4505 Å^3
• 极化表面积: 58.87 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: 1
• Log P: 1.42
• LOG S: -0.64
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6