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

• ChemBase编号: 553752
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(C(=O)N2C(CN(c3c(C)cccc3)CC2)C)nnn(c1)C1CCNCC1
• Canonical SMILES: CC1CN(CCN1C(=O)c1nnn(c1)C1CCNCC1)c1ccccc1C
• InChI: InChI=1S/C20H28N6O/c1-15-5-3-4-6-19(15)24-11-12-25(16(2)13-24)20(27)18-14-26(23-22-18)17-7-9-21-10-8-17/h3-6,14,16-17,21H,7-13H2,1-2H3
• InChIKey: VDCNNPVACYQTRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(2-methylphenyl)-1-[1-(piperidin-4-yl)-1H-1,2,3-triazole-4-carbonyl]piperazine
• IUPAC传统名: 2-methyl-4-(2-methylphenyl)-1-[1-(piperidin-4-yl)-1,2,3-triazole-4-carbonyl]piperazine
• 别名: 2-methyl-4-(2-methylphenyl)-1-{[1-(4-piperidinyl)-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: 1
• LogD (pH = 5.5): -1.2166885
• LogD (pH = 7.4): -0.59244746
• Log P: 2.0160673
• 摩尔折射率: 117.9832 cm^3
• 极化性: 40.010563 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.36
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3