N-{4-[3-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]phenyl}cyclobutanecarboxamide

• ChemBase编号: 392090
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: N1(C(=O)c2ccc(NC(=O)C3CCC3)cc2)CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: O=C(C1CCC1)Nc1ccc(cc1)C(=O)N1CCCC(C1)c1ncnc(c1)O
• InChI: InChI=1S/C21H24N4O3/c26-19-11-18(22-13-23-19)16-5-2-10-25(12-16)21(28)15-6-8-17(9-7-15)24-20(27)14-3-1-4-14/h6-9,11,13-14,16H,1-5,10,12H2,(H,24,27)(H,22,23,26)
• InChIKey: SYDBXDZDLIHRDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.7135105
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6576724
• LogD (pH = 7.4): 2.6576543
• Log P: 2.6576753
• 摩尔折射率: 106.9854 cm^3
• 极化性: 39.74632 Å^3
• 极化表面积: 95.42 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: 5
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.62
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 4