1-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)-4-[(3-methylpyridin-2-yl)methyl]piperazine

• ChemBase编号: 632074
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C20H28N6O/c1-16-6-5-9-21-18(16)14-24-10-12-25(13-11-24)20(27)19-15-26(23-22-19)17-7-3-2-4-8-17/h5-6,9,15,17H,2-4,7-8,10-14H2,1H3
• InChIKey: FPAOLBRWPBZXFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)-4-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC传统名: 1-(1-cyclohexyl-1,2,3-triazole-4-carbonyl)-4-[(3-methylpyridin-2-yl)methyl]piperazine
• 别名: 1-[(1-cyclohexyl-1H-1,2,3-triazol-4-yl)carbonyl]-4-[(3-methyl-2-pyridinyl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0916848
• LogD (pH = 7.4): 2.4451094
• Log P: 2.4521568
• 摩尔折射率: 115.8572 cm^3
• 极化性: 39.81328 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: 6
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.19
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4