N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-7-methyl-1-benzofuran-2-carboxamide

• ChemBase编号: 460360
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(oc2c(c1)cccc2C)C(=O)NCc1c(N2CC(O)CCC2)nccc1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC(=O)c1cc2c(o1)c(C)ccc2
• InChI: InChI=1S/C21H23N3O3/c1-14-5-2-6-15-11-18(27-19(14)15)21(26)23-12-16-7-3-9-22-20(16)24-10-4-8-17(25)13-24/h2-3,5-7,9,11,17,25H,4,8,10,12-13H2,1H3,(H,23,26)
• InChIKey: MZNHTADZGLVBCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-7-methyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-7-methyl-1-benzofuran-2-carboxamide
• 别名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-7-methyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.429119
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9450893
• LogD (pH = 7.4): 2.601855
• Log P: 2.6248727
• 摩尔折射率: 104.4942 cm^3
• 极化性: 40.08095 Å^3
• 极化表面积: 78.6 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: 2
• Log P: 2.36
• LOG S: -3.88
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 4