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

• ChemBase编号: 832233
• 分子式: C22H33N5
• 平均质量: 367.53092
• 单一同位素质量: 367.27359608
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(Cc2c(ccc(c2)C)C)CCC1)C
• Canonical SMILES: Cc1ccc(c(c1)CN1CCCC(C1)c1nnc(n1C)CN1CCCC1)C
• InChI: InChI=1S/C22H33N5/c1-17-8-9-18(2)20(13-17)15-27-12-6-7-19(14-27)22-24-23-21(25(22)3)16-26-10-4-5-11-26/h8-9,13,19H,4-7,10-12,14-16H2,1-3H3
• InChIKey: UFPVMHZIOQLZTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8381473
• LogD (pH = 7.4): 0.9499557
• Log P: 3.0552747
• 摩尔折射率: 114.2444 cm^3
• 极化性: 42.930767 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.37
• LOG S: -3.75
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5