6-[(4-{4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]quinoline

• ChemBase编号: 523143
• 分子式: C29H33N5OS
• 平均质量: 499.67022
• 单一同位素质量: 499.2405817
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(Cc2cc3c(nccc3)cc2)CC1)Cc1ccccc1
• Canonical SMILES: C1COC(C1)CSc1nnc(n1Cc1ccccc1)C1CCN(CC1)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C29H33N5OS/c1-2-6-22(7-3-1)20-34-28(31-32-29(34)36-21-26-9-5-17-35-26)24-12-15-33(16-13-24)19-23-10-11-27-25(18-23)8-4-14-30-27/h1-4,6-8,10-11,14,18,24,26H,5,9,12-13,15-17,19-21H2
• InChIKey: BDEDBQYGCZMRFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4-{4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]quinoline
• IUPAC传统名: 6-[(4-{4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]quinoline
• 别名: 6-[(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): 1.7389834
• LogD (pH = 7.4): 3.4442625
• Log P: 4.805662
• 摩尔折射率: 148.1293 cm^3
• 极化性: 57.868557 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: -6.45
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 8