(5-{1-[(5-cyclohexylthiophen-2-yl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol

• ChemBase编号: 599148
• 分子式: C20H30N4OS
• 平均质量: 374.5434
• 单一同位素质量: 374.2140326
• SMILES: n1(c(nnc1CO)C1CCN(Cc2sc(cc2)C2CCCCC2)CC1)C
• Canonical SMILES: OCc1nnc(n1C)C1CCN(CC1)Cc1ccc(s1)C1CCCCC1
• InChI: InChI=1S/C20H30N4OS/c1-23-19(14-25)21-22-20(23)16-9-11-24(12-10-16)13-17-7-8-18(26-17)15-5-3-2-4-6-15/h7-8,15-16,25H,2-6,9-14H2,1H3
• InChIKey: NKFLUVDSERFGMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{1-[(5-cyclohexylthiophen-2-yl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol
• IUPAC传统名: (5-{1-[(5-cyclohexylthiophen-2-yl)methyl]piperidin-4-yl}-4-methyl-1,2,4-triazol-3-yl)methanol
• 别名: (5-{1-[(5-cyclohexyl-2-thienyl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.833871
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13775146
• LogD (pH = 7.4): 1.5539143
• Log P: 2.9182906
• 摩尔折射率: 107.9908 cm^3
• 极化性: 40.73925 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.07
• LOG S: -3.54
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5