4-[4-(3-methoxyphenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]-1-[(2-methoxyphenyl)methyl]piperidine

• ChemBase编号: 651280
• 分子式: C27H34N4O3S
• 平均质量: 494.64886
• 单一同位素质量: 494.23516197
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(Cc2c(OC)cccc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(SCC2CCCO2)nnc1C1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C27H34N4O3S/c1-32-23-9-5-8-22(17-23)31-26(28-29-27(31)35-19-24-10-6-16-34-24)20-12-14-30(15-13-20)18-21-7-3-4-11-25(21)33-2/h3-5,7-9,11,17,20,24H,6,10,12-16,18-19H2,1-2H3
• InChIKey: OVLFPKAPDPIXGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5005009
• LogD (pH = 7.4): 3.2684836
• Log P: 4.2661505
• 摩尔折射率: 152.6187 cm^3
• 极化性: 55.173424 Å^3
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.54
• LOG S: -5.78
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 7