methyl 2-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidine-1-carbonyl]piperidine-1-carboxylate

• ChemBase编号: 662249
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: N1(C(C(=O)N2CCC(c3nc(nc(c3)O)C)CC2)CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)N1CCCCC1C(=O)N1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C18H26N4O4/c1-12-19-14(11-16(23)20-12)13-6-9-21(10-7-13)17(24)15-5-3-4-8-22(15)18(25)26-2/h11,13,15H,3-10H2,1-2H3,(H,19,20,23)
• InChIKey: AQSUPANLCNJKFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidine-1-carbonyl]piperidine-1-carboxylate
• IUPAC传统名: methyl 2-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidine-1-carbonyl]piperidine-1-carboxylate
• 别名: methyl 2-{[4-(6-hydroxy-2-methyl-4-pyrimidinyl)-1-piperidinyl]carbonyl}-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 12.000986
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6203952
• LogD (pH = 7.4): 1.6203963
• Log P: 1.620407
• 摩尔折射率: 95.4412 cm^3
• 极化性: 36.58016 Å^3
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.6
• LOG S: -2.64
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 3