1-cycloheptyl-N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 445602
• 分子式: C24H34N2O3
• 平均质量: 398.53836
• 单一同位素质量: 398.25694296
• SMILES: N1(CC(C(=O)NCc2cc3c(OC(C3)(C)C)cc2)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C24H34N2O3/c1-24(2)14-19-13-17(9-11-21(19)29-24)15-25-23(28)18-10-12-22(27)26(16-18)20-7-5-3-4-6-8-20/h9,11,13,18,20H,3-8,10,12,14-16H2,1-2H3,(H,25,28)
• InChIKey: LUQBZKFJCWAQMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cycloheptyl-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cycloheptyl-N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.590324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.431702
• LogD (pH = 7.4): 3.4317021
• Log P: 3.4317021
• 摩尔折射率: 113.618 cm^3
• 极化性: 44.299965 Å^3
• 极化表面积: 58.64 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: 4.56
• LOG S: -5.41
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4