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

• ChemBase编号: 349235
• 分子式: C26H31ClN4O2S
• 平均质量: 499.06794
• 单一同位素质量: 498.18562493
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(Cc2c(ccc(c2)Cl)O)CC1)Cc1ccccc1
• Canonical SMILES: Clc1ccc(c(c1)CN1CCC(CC1)c1nnc(n1Cc1ccccc1)SCC1CCCO1)O
• InChI: InChI=1S/C26H31ClN4O2S/c27-22-8-9-24(32)21(15-22)17-30-12-10-20(11-13-30)25-28-29-26(34-18-23-7-4-14-33-23)31(25)16-19-5-2-1-3-6-19/h1-3,5-6,8-9,15,20,23,32H,4,7,10-14,16-18H2
• InChIKey: PYOUCKCHTQLBTA-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-chlorophenol
• IUPAC传统名: 2-[(4-{4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]-4-chlorophenol
• 别名: 2-[(4-{4-benzyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}-1-piperidinyl)methyl]-4-chlorophenol

理论计算性质

JChem

• Acid pKa: 7.690084
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1589177
• LogD (pH = 7.4): 3.7863803
• Log P: 4.0547094
• 摩尔折射率: 140.9937 cm^3
• 极化性: 53.68349 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: 3.65
• LOG S: -6.64
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 8