1-[(2,4-dimethylphenyl)methyl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 630211
• 分子式: C22H33N5
• 平均质量: 367.53092
• 单一同位素质量: 367.27359608
• SMILES: n1(c(nnc1C1CCN(Cc2c(cc(cc2)C)C)CC1)CN1CCCC1)C
• Canonical SMILES: Cc1ccc(c(c1)C)CN1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C22H33N5/c1-17-6-7-20(18(2)14-17)15-27-12-8-19(9-13-27)22-24-23-21(25(22)3)16-26-10-4-5-11-26/h6-7,14,19H,4-5,8-13,15-16H2,1-3H3
• InChIKey: ZEXNUNMQINAZIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,4-dimethylphenyl)methyl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(2,4-dimethylphenyl)methyl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(2,4-dimethylbenzyl)-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

Provided by Chembridge

• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 3.27
• LOG S: -3.66

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.874694
• LogD (pH = 7.4): 1.1133795
• Log P: 2.8993673
• 摩尔折射率: 114.3984 cm^3
• 极化性: 42.931385 Å^3
• 极化表面积: 37.19 Å^2