1-[(4-methoxyphenyl)methyl]-4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine

• ChemBase编号: 440842
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: n1(c(nnc1C1CCN(Cc2ccc(cc2)OC)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: COc1ccc(cc1)CN1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C21H28N6O/c1-16-22-10-13-27(16)15-20-23-24-21(25(20)2)18-8-11-26(12-9-18)14-17-4-6-19(28-3)7-5-17/h4-7,10,13,18H,8-9,11-12,14-15H2,1-3H3
• InChIKey: BHOUZGYJUQJZHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine
• 别名: 1-(4-methoxybenzyl)-4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5290587
• LogD (pH = 7.4): 0.010249577
• Log P: 1.320403
• 摩尔折射率: 111.6003 cm^3
• 极化性: 41.834854 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: 1.38
• LOG S: -2.15
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 6