N-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-1-(2-methoxyacetyl)piperidine-3-carboxamide

• ChemBase编号: 356186
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(=O)COC)CC(C(=O)NC(CC2Cc3c(C2)cccc3)(C)C)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)NC(CC1Cc2c(C1)cccc2)(C)C
• InChI: InChI=1S/C22H32N2O3/c1-22(2,13-16-11-17-7-4-5-8-18(17)12-16)23-21(26)19-9-6-10-24(14-19)20(25)15-27-3/h4-5,7-8,16,19H,6,9-15H2,1-3H3,(H,23,26)
• InChIKey: VURPQABQJGEBJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-1-(2-methoxyacetyl)piperidine-3-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-1-(2-methoxyacetyl)piperidine-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1H-inden-2-yl)-1,1-dimethylethyl]-1-(methoxyacetyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.7357235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3802629
• LogD (pH = 7.4): 2.380263
• Log P: 2.380263
• 摩尔折射率: 106.4727 cm^3
• 极化性: 41.290173 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.24
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6