2-(2,3-dihydro-1H-inden-1-yl)-N-[1-(furan-2-carbonyl)piperidin-4-yl]acetamide

• ChemBase编号: 483977
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: C(=O)(N1CCC(NC(=O)CC2c3c(CC2)cccc3)CC1)c1occc1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NC1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C21H24N2O3/c24-20(14-16-8-7-15-4-1-2-5-18(15)16)22-17-9-11-23(12-10-17)21(25)19-6-3-13-26-19/h1-6,13,16-17H,7-12,14H2,(H,22,24)
• InChIKey: PXCIWZHWFHVGJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[1-(furan-2-carbonyl)piperidin-4-yl]acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[1-(furan-2-carbonyl)piperidin-4-yl]acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[1-(2-furoyl)piperidin-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.232762
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9771321
• LogD (pH = 7.4): 1.9771323
• Log P: 1.9771323
• 摩尔折射率: 99.2568 cm^3
• 极化性: 37.720657 Å^3
• 极化表面积: 62.55 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: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.76
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4