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

• ChemBase编号: 795441
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: c1(n(c(nn1)CO)c1ccccc1)CC1CCN(Cc2sccc2)CC1
• Canonical SMILES: OCc1nnc(n1c1ccccc1)CC1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C20H24N4OS/c25-15-20-22-21-19(24(20)17-5-2-1-3-6-17)13-16-8-10-23(11-9-16)14-18-7-4-12-26-18/h1-7,12,16,25H,8-11,13-15H2
• InChIKey: SSTJRAMFWSDOLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-phenyl-5-{[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl}-4H-1,2,4-triazol-3-yl)methanol
• IUPAC传统名: (4-phenyl-5-{[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl}-1,2,4-triazol-3-yl)methanol
• 别名: (4-phenyl-5-{[1-(2-thienylmethyl)piperidin-4-yl]methyl}-4H-1,2,4-triazol-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.793946
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.64588326
• LogD (pH = 7.4): 0.9796718
• Log P: 2.517422
• 摩尔折射率: 116.6101 cm^3
• 极化性: 40.844357 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -2.78
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6