4-(5-chloropyridin-2-yl)-N-(1,3-dihydro-2-benzofuran-5-yl)piperazine-1-carboxamide

• ChemBase编号: 521871
• 分子式: C18H19ClN4O2
• 平均质量: 358.82206
• 单一同位素质量: 358.11965355
• SMILES: C(=O)(N1CCN(c2ncc(cc2)Cl)CC1)Nc1cc2c(cc1)COC2
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)C(=O)Nc1ccc2c(c1)COC2
• InChI: InChI=1S/C18H19ClN4O2/c19-15-2-4-17(20-10-15)22-5-7-23(8-6-22)18(24)21-16-3-1-13-11-25-12-14(13)9-16/h1-4,9-10H,5-8,11-12H2,(H,21,24)
• InChIKey: HJILAPPGLXVCHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-chloropyridin-2-yl)-N-(1,3-dihydro-2-benzofuran-5-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-(5-chloropyridin-2-yl)-N-(1,3-dihydro-2-benzofuran-5-yl)piperazine-1-carboxamide
• 别名: 4-(5-chloropyridin-2-yl)-N-(1,3-dihydro-2-benzofuran-5-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.281069
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6386259
• LogD (pH = 7.4): 2.670414
• Log P: 2.6708364
• 摩尔折射率: 99.0228 cm^3
• 极化性: 36.5108 Å^3
• 极化表面积: 57.7 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: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.35
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 2