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

• ChemBase编号: 774739
• 分子式: C26H38N4O2S
• 平均质量: 470.67052
• 单一同位素质量: 470.27154748
• SMILES: n1(c(nnc1SCC1CCCCC1)C1CCN(Cc2c(O)cccc2)CC1)CC1OCCC1
• Canonical SMILES: Oc1ccccc1CN1CCC(CC1)c1nnc(n1CC1CCCO1)SCC1CCCCC1
• InChI: InChI=1S/C26H38N4O2S/c31-24-11-5-4-9-22(24)17-29-14-12-21(13-15-29)25-27-28-26(30(25)18-23-10-6-16-32-23)33-19-20-7-2-1-3-8-20/h4-5,9,11,20-21,23,31H,1-3,6-8,10,12-19H2
• InChIKey: MDUBLLHHTBIMAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.279315
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6384728
• LogD (pH = 7.4): 3.1340456
• Log P: 3.9175968
• 摩尔折射率: 137.1673 cm^3
• 极化性: 52.550323 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: 3.75
• LOG S: -6.75
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 8