4-[hydroxy(pyridin-2-yl)methyl]-N-(2-methyl-1-benzofuran-5-yl)piperidine-1-carboxamide

• ChemBase编号: 664377
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: C(=O)(N1CCC(C(c2ncccc2)O)CC1)Nc1cc2cc(oc2cc1)C
• Canonical SMILES: O=C(N1CCC(CC1)C(c1ccccn1)O)Nc1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C21H23N3O3/c1-14-12-16-13-17(5-6-19(16)27-14)23-21(26)24-10-7-15(8-11-24)20(25)18-4-2-3-9-22-18/h2-6,9,12-13,15,20,25H,7-8,10-11H2,1H3,(H,23,26)
• InChIKey: GSUVKMWCTQXIBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[hydroxy(pyridin-2-yl)methyl]-N-(2-methyl-1-benzofuran-5-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-[hydroxy(pyridin-2-yl)methyl]-N-(2-methyl-1-benzofuran-5-yl)piperidine-1-carboxamide
• 别名: 4-[hydroxy(pyridin-2-yl)methyl]-N-(2-methyl-1-benzofuran-5-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.011261
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2129726
• LogD (pH = 7.4): 2.2616751
• Log P: 2.2623367
• 摩尔折射率: 103.603 cm^3
• 极化性: 40.269947 Å^3
• 极化表面积: 78.6 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: 2
• Log P: 1.83
• LOG S: -2.13
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 3