3-[4-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide

• ChemBase编号: 468562
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: C(=O)(N1CC(C(=O)N2CCC(c3cc(ncn3)O)CC2)CCC1)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)N1CCC(CC1)c1ncnc(c1)O
• InChI: InChI=1S/C18H27N5O3/c1-21(2)18(26)23-7-3-4-14(11-23)17(25)22-8-5-13(6-9-22)15-10-16(24)20-12-19-15/h10,12-14H,3-9,11H2,1-2H3,(H,19,20,24)
• InChIKey: ZLHJUTLTWPTHSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
• IUPAC传统名: 3-[4-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
• 别名: 3-{[4-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]carbonyl}-N,N-dimethylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.725292
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.16874868
• LogD (pH = 7.4): 0.16873191
• Log P: 0.16875222
• 摩尔折射率: 97.9193 cm^3
• 极化性: 37.07872 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.56
• LOG S: -2.67
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 2