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

• ChemBase编号: 656986
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(CCc2ccccc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)CCc1ccccc1)Cn1cncc1
• InChI: InChI=1S/C20H26N6/c1-24-19(15-26-13-10-21-16-26)22-23-20(24)18-8-5-11-25(14-18)12-9-17-6-3-2-4-7-17/h2-4,6-7,10,13,16,18H,5,8-9,11-12,14-15H2,1H3
• InChIKey: UWOPFTJFTKZPSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(2-phenylethyl)piperidine
• IUPAC传统名: 3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-(2-phenylethyl)piperidine
• 别名: 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-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): -2.067461
• LogD (pH = 7.4): -0.20907182
• Log P: 1.7995782
• 摩尔折射率: 105.2974 cm^3
• 极化性: 39.321487 Å^3
• 极化表面积: 51.77 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: 1.95
• LOG S: -2.41
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6