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

• ChemBase编号: 356006
• 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(ccc(c2)OC)O)CC1)Cc1ccccc1
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)c1nnc(n1Cc1ccccc1)SCC1CCCO1)O
• InChI: InChI=1S/C27H34N4O3S/c1-33-23-9-10-25(32)22(16-23)18-30-13-11-21(12-14-30)26-28-29-27(35-19-24-8-5-15-34-24)31(26)17-20-6-3-2-4-7-20/h2-4,6-7,9-10,16,21,24,32H,5,8,11-15,17-19H2,1H3
• InChIKey: ULEQXKPVCQKXCH-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]-4-methoxyphenol
• IUPAC传统名: 2-[(4-{4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]-4-methoxyphenol
• 别名: 2-[(4-{4-benzyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}-1-piperidinyl)methyl]-4-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.503679
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.061845
• LogD (pH = 7.4): 2.6968114
• Log P: 3.6209564
• 摩尔折射率: 142.6521 cm^3
• 极化性: 54.3409 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: 2.74
• LOG S: -5.73
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 8