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

• ChemBase编号: 427913
• 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(c(OC)ccc2)O)CC1)Cc1ccccc1
• Canonical SMILES: COc1cccc(c1O)CN1CCC(CC1)c1nnc(n1Cc1ccccc1)SCC1CCCO1
• InChI: InChI=1S/C27H34N4O3S/c1-33-24-11-5-9-22(25(24)32)18-30-14-12-21(13-15-30)26-28-29-27(35-19-23-10-6-16-34-23)31(26)17-20-7-3-2-4-8-20/h2-5,7-9,11,21,23,32H,6,10,12-19H2,1H3
• InChIKey: AQDHKSRWTBCSKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-{4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]-6-methoxyphenol
• IUPAC传统名: 2-[(4-{4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]-6-methoxyphenol
• 别名: 2-[(4-{4-benzyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}-1-piperidinyl)methyl]-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.560872
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0435888
• LogD (pH = 7.4): 2.669034
• Log P: 3.639803
• 摩尔折射率: 142.6521 cm^3
• 极化性: 54.343327 Å^3
• 极化表面积: 72.64 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: 1
• Log P: 2.49
• LOG S: -5.66
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 8