N-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)-3-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

• ChemBase编号: 674580
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: C(=O)(N1CC(OCc2cnccc2)CCC1)Nc1cc2C(=O)OCc2cc1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1cccnc1)Nc1ccc2c(c1)C(=O)OC2
• InChI: InChI=1S/C20H21N3O4/c24-19-18-9-16(6-5-15(18)13-27-19)22-20(25)23-8-2-4-17(11-23)26-12-14-3-1-7-21-10-14/h1,3,5-7,9-10,17H,2,4,8,11-13H2,(H,22,25)
• InChIKey: NMVPOUVQXNEGIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)-3-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• IUPAC传统名: N-(3-oxo-1H-2-benzofuran-5-yl)-3-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• 别名: N-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)-3-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.96859
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7447084
• LogD (pH = 7.4): 1.8040303
• Log P: 1.8048568
• 摩尔折射率: 100.6814 cm^3
• 极化性: 37.917595 Å^3
• 极化表面积: 80.76 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: 5
• 质子供体: 1
• Log P: 0.7
• LOG S: -1.18
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 4