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

• ChemBase编号: 485809
• 分子式: C18H28N4OS
• 平均质量: 348.50612
• 单一同位素质量: 348.19838254
• SMILES: c1(n(c(nn1)CO)C)C1CN(Cc2sc(cc2)CC(C)C)CCC1
• Canonical SMILES: OCc1nnc(n1C)C1CCCN(C1)Cc1ccc(s1)CC(C)C
• InChI: InChI=1S/C18H28N4OS/c1-13(2)9-15-6-7-16(24-15)11-22-8-4-5-14(10-22)18-20-19-17(12-23)21(18)3/h6-7,13-14,23H,4-5,8-12H2,1-3H3
• InChIKey: LFAWBSDTDWXLHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.828287
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.57301784
• LogD (pH = 7.4): 1.0000645
• Log P: 2.6487865
• 摩尔折射率: 100.514 cm^3
• 极化性: 37.785595 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: 2.52
• LOG S: -2.88
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6