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

• ChemBase编号: 501008
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: N1(C(=O)C2CCN(CC(=O)N)CC2)CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)N1CCCC(C1)c1ncnc(c1)O
• InChI: InChI=1S/C17H25N5O3/c18-15(23)10-21-6-3-12(4-7-21)17(25)22-5-1-2-13(9-22)14-8-16(24)20-11-19-14/h8,11-13H,1-7,9-10H2,(H2,18,23)(H,19,20,24)
• InChIKey: YJKQSGBEZWRZOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{4-[3-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]piperidin-1-yl}acetamide
• 别名: 2-(4-{[3-(6-hydroxy-4-pyrimidinyl)-1-piperidinyl]carbonyl}-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.721752
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.231656
• LogD (pH = 7.4): -0.7253225
• Log P: -0.500908
• 摩尔折射率: 93.0848 cm^3
• 极化性: 35.62258 Å^3
• 极化表面积: 112.65 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: 2
• Log P: -1.77
• LOG S: -1.53
• 极化表面积: 112.65 Å^2
• 可自由旋转的化学键: 4