8-({3-[5-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)quinoline

• ChemBase编号: 704143
• 分子式: C25H27N5S
• 平均质量: 429.58038
• 单一同位素质量: 429.19871689
• SMILES: n1(c(nnc1SCc1ccccc1)C1CN(Cc2c3ncccc3ccc2)CCC1)C
• Canonical SMILES: Cn1c(SCc2ccccc2)nnc1C1CCCN(C1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C25H27N5S/c1-29-24(27-28-25(29)31-18-19-8-3-2-4-9-19)22-13-7-15-30(17-22)16-21-11-5-10-20-12-6-14-26-23(20)21/h2-6,8-12,14,22H,7,13,15-18H2,1H3
• InChIKey: MORLFUIGVHAFLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-({3-[5-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)quinoline
• IUPAC传统名: 8-({3-[5-(benzylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)quinoline
• 别名: 8-({3-[5-(benzylthio)-4-methyl-4H-1,2,4-triazol-3-yl]-1-piperidinyl}methyl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5880694
• LogD (pH = 7.4): 3.2503316
• Log P: 4.6988883
• 摩尔折射率: 129.5666 cm^3
• 极化性: 50.561344 Å^3
• 极化表面积: 46.84 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: 3.12
• LOG S: -6.39
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6