6-{1-[1-(2-methoxyethyl)piperidine-3-carbonyl]piperidin-4-yl}pyrimidin-4-ol

• ChemBase编号: 735109
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: C(=O)(C1CN(CCC1)CCOC)N1CCC(c2cc(ncn2)O)CC1
• Canonical SMILES: COCCN1CCCC(C1)C(=O)N1CCC(CC1)c1ncnc(c1)O
• InChI: InChI=1S/C18H28N4O3/c1-25-10-9-21-6-2-3-15(12-21)18(24)22-7-4-14(5-8-22)16-11-17(23)20-13-19-16/h11,13-15H,2-10,12H2,1H3,(H,19,20,23)
• InChIKey: WDWBEWADCZNGMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[1-(2-methoxyethyl)piperidine-3-carbonyl]piperidin-4-yl}pyrimidin-4-ol
• IUPAC传统名: 6-{1-[1-(2-methoxyethyl)piperidine-3-carbonyl]piperidin-4-yl}pyrimidin-4-ol
• 别名: 6-(1-{[1-(2-methoxyethyl)piperidin-3-yl]carbonyl}piperidin-4-yl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.74491
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4128568
• LogD (pH = 7.4): -0.81350607
• Log P: 0.7810758
• 摩尔折射率: 96.2215 cm^3
• 极化性: 36.918877 Å^3
• 极化表面积: 78.79 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: -0.68
• LOG S: -2.47
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5