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

• ChemBase编号: 486407
• 分子式: C26H32N4O2S
• 平均质量: 464.62288
• 单一同位素质量: 464.22459728
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(Cc2c(O)cccc2)CC1)Cc1ccccc1
• Canonical SMILES: Oc1ccccc1CN1CCC(CC1)c1nnc(n1Cc1ccccc1)SCC1CCCO1
• InChI: InChI=1S/C26H32N4O2S/c31-24-11-5-4-9-22(24)18-29-14-12-21(13-15-29)25-27-28-26(33-19-23-10-6-16-32-23)30(25)17-20-7-2-1-3-8-20/h1-5,7-9,11,21,23,31H,6,10,12-19H2
• InChIKey: ADYMXIJXWQBSCA-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]phenol
• IUPAC传统名: 2-[(4-{4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]phenol
• 别名: 2-[(4-{4-benzyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}-1-piperidinyl)methyl]phenol

理论计算性质

JChem

• Acid pKa: 8.279102
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0933921
• LogD (pH = 7.4): 2.5897174
• Log P: 3.3728867
• 摩尔折射率: 136.1889 cm^3
• 极化性: 51.82569 Å^3
• 极化表面积: 63.41 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: 1
• Log P: 2.64
• LOG S: -5.89
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 8