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

• ChemBase编号: 407782
• 分子式: C24H30N4OS2
• 平均质量: 454.6512
• 单一同位素质量: 454.1861036
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(Cc2sccc2)CC1)Cc1ccccc1
• Canonical SMILES: C1COC(C1)CSc1nnc(n1Cc1ccccc1)C1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C24H30N4OS2/c1-2-6-19(7-3-1)16-28-23(25-26-24(28)31-18-21-8-4-14-29-21)20-10-12-27(13-11-20)17-22-9-5-15-30-22/h1-3,5-7,9,15,20-21H,4,8,10-14,16-18H2
• InChIKey: AGVWPPXEKWFZIO-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-2-ylmethyl)piperidine
• IUPAC传统名: 4-{4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}-1-(thiophen-2-ylmethyl)piperidine
• 别名: 4-{4-benzyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}-1-(2-thienylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5473174
• LogD (pH = 7.4): 3.2576547
• Log P: 4.5608892
• 摩尔折射率: 131.0979 cm^3
• 极化性: 49.87153 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.18
• LOG S: -5.71
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8