1-{4-[3-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]piperidin-1-yl}-2-methoxyethan-1-one

• ChemBase编号: 460670
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: N1(C(=O)C2CCN(C(=O)COC)CC2)CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N1CCCC(C1)c1ncnc(c1)O
• InChI: InChI=1S/C18H26N4O4/c1-26-11-17(24)21-7-4-13(5-8-21)18(25)22-6-2-3-14(10-22)15-9-16(23)20-12-19-15/h9,12-14H,2-8,10-11H2,1H3,(H,19,20,23)
• InChIKey: KATZYBSAYZPZKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.721424
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.11917932
• LogD (pH = 7.4): -0.11919641
• Log P: -0.119175926
• 摩尔折射率: 95.9026 cm^3
• 极化性: 36.65314 Å^3
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.21
• LOG S: -2.12
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 4