4-{4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}-1-(thiophen-3-ylmethyl)piperidine

• ChemBase编号: 586351
• 分子式: C24H30N4OS2
• 平均质量: 454.6512
• 单一同位素质量: 454.1861036
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(Cc2cscc2)CC1)Cc1ccccc1
• Canonical SMILES: C1COC(C1)CSc1nnc(n1Cc1ccccc1)C1CCN(CC1)Cc1cscc1
• InChI: InChI=1S/C24H30N4OS2/c1-2-5-19(6-3-1)16-28-23(25-26-24(28)31-18-22-7-4-13-29-22)21-8-11-27(12-9-21)15-20-10-14-30-17-20/h1-3,5-6,10,14,17,21-22H,4,7-9,11-13,15-16,18H2
• InChIKey: WJOTZGNXLWQSJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}-1-(thiophen-3-ylmethyl)piperidine
• IUPAC传统名: 4-{4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}-1-(thiophen-3-ylmethyl)piperidine
• 别名: 4-{4-benzyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}-1-(3-thienylmethyl)piperidine

理论计算性质

JChem

• Log P: 4.4284496
• 摩尔折射率: 131.3138 cm^3
• 极化性: 49.86888 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5862586
• LogD (pH = 7.4): 3.3439298

Provided by Chembridge

• Log P: 3.18
• LOG S: -5.73
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 0