4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(2-methoxyphenyl)methyl]piperidine

• ChemBase编号: 568757
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: c1(n(c(nn1)C1CCN(Cc2c(OC)cccc2)CC1)CC)Cn1nccc1
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)c1nnc(n1CC)Cn1cccn1
• InChI: InChI=1S/C21H28N6O/c1-3-27-20(16-26-12-6-11-22-26)23-24-21(27)17-9-13-25(14-10-17)15-18-7-4-5-8-19(18)28-2/h4-8,11-12,17H,3,9-10,13-16H2,1-2H3
• InChIKey: KKRJTVAPWUPOEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(2-methoxyphenyl)methyl]piperidine
• IUPAC传统名: 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(2-methoxyphenyl)methyl]piperidine
• 别名: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2-methoxybenzyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.844298
• LogD (pH = 7.4): 0.927777
• Log P: 1.8768002
• 摩尔折射率: 122.9601 cm^3
• 极化性: 41.905968 Å^3
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.21
• LOG S: -2.85
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 7