N-(2-methyl-1-benzofuran-5-yl)-3-(pyrimidin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 353679
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: C(=O)(N1CC(c2ncncc2)CCC1)Nc1cc2cc(oc2cc1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1ccncn1)Nc1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C19H20N4O2/c1-13-9-15-10-16(4-5-18(15)25-13)22-19(24)23-8-2-3-14(11-23)17-6-7-20-12-21-17/h4-7,9-10,12,14H,2-3,8,11H2,1H3,(H,22,24)
• InChIKey: KCRPEBRKBMVGAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-1-benzofuran-5-yl)-3-(pyrimidin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(2-methyl-1-benzofuran-5-yl)-3-(pyrimidin-4-yl)piperidine-1-carboxamide
• 别名: N-(2-methyl-1-benzofuran-5-yl)-3-pyrimidin-4-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.155076
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.31689
• LogD (pH = 7.4): 2.316916
• Log P: 2.316917
• 摩尔折射率: 96.2799 cm^3
• 极化性: 36.920605 Å^3
• 极化表面积: 71.26 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: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.22
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 2