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

• ChemBase编号: 728056
• 分子式: C22H33N5
• 平均质量: 367.53092
• 单一同位素质量: 367.27359608
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(Cc2c(C)cccc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1ccccc1C)CN1CCCCC1
• InChI: InChI=1S/C22H33N5/c1-18-9-4-5-10-19(18)15-27-14-8-11-20(16-27)22-24-23-21(25(22)2)17-26-12-6-3-7-13-26/h4-5,9-10,20H,3,6-8,11-17H2,1-2H3
• InChIKey: HKBRVAJCIDZTQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(2-methylphenyl)methyl]piperidine
• IUPAC传统名: 3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(2-methylphenyl)methyl]piperidine
• 别名: 1-(2-methylbenzyl)-3-[4-methyl-5-(piperidin-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): -1.760739
• LogD (pH = 7.4): 0.99367636
• Log P: 2.986422
• 摩尔折射率: 113.8042 cm^3
• 极化性: 43.010025 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: 3.48
• LOG S: -3.84
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5