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

• ChemBase编号: 606961
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C(=O)(N1CCN(Cc2ncccc2C)CC1)Nc1cc2c(cc1)COC2
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ncccc1C)Nc1ccc2c(c1)COC2
• InChI: InChI=1S/C20H24N4O2/c1-15-3-2-6-21-19(15)12-23-7-9-24(10-8-23)20(25)22-18-5-4-16-13-26-14-17(16)11-18/h2-6,11H,7-10,12-14H2,1H3,(H,22,25)
• InChIKey: FCFVOWDPNMKPSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.28123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3605479
• LogD (pH = 7.4): 1.8872261
• Log P: 1.9005804
• 摩尔折射率: 102.5376 cm^3
• 极化性: 38.598545 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.93
• LOG S: -1.26
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3