1-acetyl-N-(2,2,7-trimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)piperidine-4-carboxamide

• ChemBase编号: 822578
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: c12c(C(NC(=O)C3CCN(C(=O)C)CC3)CC(O1)(C)C)ccc(c2)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C)NC1CC(C)(C)Oc2c1ccc(c2)C
• InChI: InChI=1S/C20H28N2O3/c1-13-5-6-16-17(12-20(3,4)25-18(16)11-13)21-19(24)15-7-9-22(10-8-15)14(2)23/h5-6,11,15,17H,7-10,12H2,1-4H3,(H,21,24)
• InChIKey: LVMQUYTXTJZIFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-acetyl-N-(2,2,7-trimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-acetyl-N-(2,2,7-trimethyl-3,4-dihydro-1-benzopyran-4-yl)piperidine-4-carboxamide
• 别名: 1-acetyl-N-(2,2,7-trimethyl-3,4-dihydro-2H-chromen-4-yl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.409731
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6324844
• LogD (pH = 7.4): 1.6324847
• Log P: 1.6324847
• 摩尔折射率: 97.1007 cm^3
• 极化性: 37.6669 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.44
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 2