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

• ChemBase编号: 598573
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: C(=O)(N1CCN(c2ccncc2)CC1)Nc1cc2c(OC(C2)C)cc1
• Canonical SMILES: CC1Oc2c(C1)cc(cc2)NC(=O)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C19H22N4O2/c1-14-12-15-13-16(2-3-18(15)25-14)21-19(24)23-10-8-22(9-11-23)17-4-6-20-7-5-17/h2-7,13-14H,8-12H2,1H3,(H,21,24)
• InChIKey: SIJQVZUDAXMLAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.988048
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1611918
• LogD (pH = 7.4): 1.3095043
• Log P: 2.1441224
• 摩尔折射率: 97.9744 cm^3
• 极化性: 36.3657 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: 1.46
• LOG S: -2.91
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 2