6-{4-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 837104
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)CN1CCN(c2ncc(C(=O)N)cc2)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)CN1CCN(CC1)c1ccc(cn1)C(=O)N
• InChI: InChI=1S/C21H24N4O2/c1-14-3-5-18-17(11-14)15(2)19(27-18)13-24-7-9-25(10-8-24)20-6-4-16(12-23-20)21(22)26/h3-6,11-12H,7-10,13H2,1-2H3,(H2,22,26)
• InChIKey: CMJVIIANVODELS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: 6-{4-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide
• 别名: 6-{4-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]piperazin-1-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 14.15203
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6698671
• LogD (pH = 7.4): 2.414362
• Log P: 2.986275
• 摩尔折射率: 107.1853 cm^3
• 极化性: 40.904087 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.44
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4