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

• ChemBase编号: 444913
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1(c(nc(n1)C1CC1)CN1CCCCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1CN1CCCCC1)C1CC1
• InChI: InChI=1S/C18H24N4O/c1-23-16-8-4-3-7-15(16)22-17(13-21-11-5-2-6-12-21)19-18(20-22)14-9-10-14/h3-4,7-8,14H,2,5-6,9-13H2,1H3
• InChIKey: ZWPZRIDMMPPIDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.030967
• LogD (pH = 7.4): 3.1716714
• Log P: 3.2495244
• 摩尔折射率: 92.0923 cm^3
• 极化性: 35.609062 Å^3
• 极化表面积: 43.18 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: 3.5
• LOG S: -3.46
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5