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

• ChemBase编号: 576966
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: N1(CCC(NC(=O)CC2c3c(CC2)cccc3)CC1)C1CCOCC1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NC1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C21H30N2O2/c24-21(15-17-6-5-16-3-1-2-4-20(16)17)22-18-7-11-23(12-8-18)19-9-13-25-14-10-19/h1-4,17-19H,5-15H2,(H,22,24)
• InChIKey: NYEWTSOCGPFOCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.9234085
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5502837
• LogD (pH = 7.4): -0.16679329
• Log P: 1.797003
• 摩尔折射率: 100.3997 cm^3
• 极化性: 39.115314 Å^3
• 极化表面积: 41.57 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: 0.95
• LOG S: -2.51
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4