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

• ChemBase编号: 511116
• 分子式: C27H34N4O2S
• 平均质量: 478.64946
• 单一同位素质量: 478.24024735
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(Cc2c(C)cccc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(SCC2CCCO2)nnc1C1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C27H34N4O2S/c1-20-7-3-4-8-22(20)18-30-14-12-21(13-15-30)26-28-29-27(34-19-25-11-6-16-33-25)31(26)23-9-5-10-24(17-23)32-2/h3-5,7-10,17,21,25H,6,11-16,18-19H2,1-2H3
• InChIKey: IVZRXFSFRPOPJK-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-methylphenyl)methyl]piperidine
• IUPAC传统名: 4-[4-(3-methoxyphenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]-1-[(2-methylphenyl)methyl]piperidine
• 别名: 4-{4-(3-methoxyphenyl)-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}-1-(2-methylbenzyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6851287
• LogD (pH = 7.4): 3.2243438
• Log P: 4.937243
• 摩尔折射率: 151.1967 cm^3
• 极化性: 54.429703 Å^3
• 极化表面积: 52.41 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: 4.07
• LOG S: -6.15
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 7