4-({4-[4-(3-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)quinoline

• ChemBase编号: 773795
• 分子式: C25H27N5OS
• 平均质量: 445.57978
• 单一同位素质量: 445.19363151
• SMILES: n1(c(nnc1SC)C1CCN(Cc2c3c(ncc2)cccc3)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(SC)nnc1C1CCN(CC1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C25H27N5OS/c1-31-21-7-5-6-20(16-21)30-24(27-28-25(30)32-2)18-11-14-29(15-12-18)17-19-10-13-26-23-9-4-3-8-22(19)23/h3-10,13,16,18H,11-12,14-15,17H2,1-2H3
• InChIKey: KQQNPEDDPWNCRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[4-(3-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)quinoline
• IUPAC传统名: 4-({4-[4-(3-methoxyphenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)quinoline
• 别名: 4-({4-[4-(3-methoxyphenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]-1-piperidinyl}methyl)quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1848245
• LogD (pH = 7.4): 2.7435408
• Log P: 4.422573
• 摩尔折射率: 141.6189 cm^3
• 极化性: 51.985954 Å^3
• 极化表面积: 56.07 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: 6
• 质子供体: 0
• Log P: 3.29
• LOG S: -5.49
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 4