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

• ChemBase编号: 589211
• 分子式: C29H33N5OS
• 平均质量: 499.67022
• 单一同位素质量: 499.2405817
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(Cc2c3ncccc3ccc2)CC1)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)Cn1c(SCC2CCCO2)nnc1C1CCN(CC1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C29H33N5OS/c1-2-7-22(8-3-1)19-34-28(31-32-29(34)36-21-26-12-6-18-35-26)24-13-16-33(17-14-24)20-25-10-4-9-23-11-5-15-30-27(23)25/h1-5,7-11,15,24,26H,6,12-14,16-21H2
• InChIKey: FWNOYHFCTVATBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-{4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]quinoline
• IUPAC传统名: 8-[(4-{4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]quinoline
• 别名: 8-[(4-{4-benzyl-5-[(tetrahydro-2-furanylmethyl)thio]-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): 1.646234
• LogD (pH = 7.4): 3.27533
• Log P: 4.805662
• 摩尔折射率: 148.1293 cm^3
• 极化性: 57.869637 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.19
• LOG S: -6.3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 8