methyl 4-{[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}thiophene-2-carboxylate

• ChemBase编号: 858045
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: c1(scc(c1)CN1CC(c2nc(nc(c2)O)C)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1scc(c1)CN1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C17H21N3O3S/c1-11-18-14(7-16(21)19-11)13-4-3-5-20(9-13)8-12-6-15(24-10-12)17(22)23-2/h6-7,10,13H,3-5,8-9H2,1-2H3,(H,18,19,21)
• InChIKey: FFYLICPWDMEGSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}thiophene-2-carboxylate
• IUPAC传统名: methyl 4-{[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}thiophene-2-carboxylate
• 别名: methyl 4-{[3-(6-hydroxy-2-methyl-4-pyrimidinyl)-1-piperidinyl]methyl}-2-thiophenecarboxylate

理论计算性质

JChem

• Acid pKa: 12.672342
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3170036
• LogD (pH = 7.4): 2.9794252
• Log P: 3.3649077
• 摩尔折射率: 93.3327 cm^3
• 极化性: 35.407467 Å^3
• 极化表面积: 75.55 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: 6
• 质子供体: 1
• Log P: 0.77
• LOG S: -1.38
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5