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

• ChemBase编号: 496061
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(Cc2cc(c(cc2)OC)C)CCC1)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C21H28N6O/c1-16-11-17(6-7-19(16)28-3)12-26-9-4-5-18(13-26)21-24-23-20(25(21)2)14-27-10-8-22-15-27/h6-8,10-11,15,18H,4-5,9,12-14H2,1-3H3
• InChIKey: MXWHDLLFQYKFGA-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-[(4-methoxy-3-methylphenyl)methyl]piperidine
• IUPAC传统名: 3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-[(4-methoxy-3-methylphenyl)methyl]piperidine
• 别名: 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(4-methoxy-3-methylbenzyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7506443
• LogD (pH = 7.4): 0.38511255
• Log P: 1.866667
• 摩尔折射率: 112.0468 cm^3
• 极化性: 41.835823 Å^3
• 极化表面积: 61.0 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: 5
• 质子供体: 0
• Log P: 1.86
• LOG S: -2.55
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 6