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

• ChemBase编号: 476956
• 分子式: C22H33N5
• 平均质量: 367.53092
• 单一同位素质量: 367.27359608
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(CCc2ccccc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)CCc1ccccc1)CN1CCCCC1
• InChI: InChI=1S/C22H33N5/c1-25-21(18-26-13-6-3-7-14-26)23-24-22(25)20-11-8-15-27(17-20)16-12-19-9-4-2-5-10-19/h2,4-5,9-10,20H,3,6-8,11-18H2,1H3
• InChIKey: JDURTXMNVGDTJF-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-phenylethyl)piperidine
• IUPAC传统名: 3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(2-phenylethyl)piperidine
• 别名: 3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2-phenylethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0024805
• LogD (pH = 7.4): 0.7225538
• Log P: 2.7616618
• 摩尔折射率: 113.518 cm^3
• 极化性: 43.012897 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6
• 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: 6