1-(2,6-dimethylpyridin-4-yl)-4-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperazine

• ChemBase编号: 472095
• 分子式: C25H26N6O
• 平均质量: 426.51354
• 单一同位素质量: 426.21680948
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)C(=O)c1nnn(c1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C25H26N6O/c1-18-14-22(15-19(2)26-18)29-10-12-30(13-11-29)25(32)24-17-31(28-27-24)16-21-8-5-7-20-6-3-4-9-23(20)21/h3-9,14-15,17H,10-13,16H2,1-2H3
• InChIKey: LDFMVBCCPNOIGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridin-4-yl)-4-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperazine
• IUPAC传统名: 1-(2,6-dimethylpyridin-4-yl)-4-[1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carbonyl]piperazine
• 别名: 1-(2,6-dimethyl-4-pyridinyl)-4-{[1-(1-naphthylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2899268
• LogD (pH = 7.4): 1.5892576
• Log P: 3.2013304
• 摩尔折射率: 136.4557 cm^3
• 极化性: 47.96182 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.72
• LOG S: -6.03
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4