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

• ChemBase编号: 487059
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: C(=O)(N1CCC(c2nc(ncc2)C)CC1)Nc1cc2cc(oc2cc1)C
• Canonical SMILES: Cc1nccc(n1)C1CCN(CC1)C(=O)Nc1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C20H22N4O2/c1-13-11-16-12-17(3-4-19(16)26-13)23-20(25)24-9-6-15(7-10-24)18-5-8-21-14(2)22-18/h3-5,8,11-12,15H,6-7,9-10H2,1-2H3,(H,23,25)
• InChIKey: GYKHZXTVTORJDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.158612
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9357753
• LogD (pH = 7.4): 2.9360769
• Log P: 2.9360814
• 摩尔折射率: 101.0583 cm^3
• 极化性: 38.686127 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: 2.1
• LOG S: -3.55
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 2