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

• ChemBase编号: 721512
• 分子式: C22H30N6
• 平均质量: 378.5138
• 单一同位素质量: 378.25319499
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(Cc2cc(c(cc2C)C)C)CCC1)C
• Canonical SMILES: Cc1cc(C)c(cc1CN1CCCC(C1)c1nnc(n1C)Cn1cncc1)C
• InChI: InChI=1S/C22H30N6/c1-16-10-18(3)20(11-17(16)2)13-27-8-5-6-19(12-27)22-25-24-21(26(22)4)14-28-9-7-23-15-28/h7,9-11,15,19H,5-6,8,12-14H2,1-4H3
• InChIKey: UMGQOYWKQIQLRU-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-[(2,4,5-trimethylphenyl)methyl]piperidine
• IUPAC传统名: 3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-[(2,4,5-trimethylphenyl)methyl]piperidine
• 别名: 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(2,4,5-trimethylbenzyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.82160944
• LogD (pH = 7.4): 1.0243175
• Log P: 3.051181
• 摩尔折射率: 115.666 cm^3
• 极化性: 42.848156 Å^3
• 极化表面积: 51.77 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: 2.86
• LOG S: -3.39
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5