1-(3,5-dimethyl-1-benzofuran-2-carbonyl)-N,N-diethylpiperidine-4-carboxamide

• ChemBase编号: 862001
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)N1CCC(C(=O)N(CC)CC)CC1
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)C(=O)c1oc2c(c1C)cc(cc2)C)CC
• InChI: InChI=1S/C21H28N2O3/c1-5-22(6-2)20(24)16-9-11-23(12-10-16)21(25)19-15(4)17-13-14(3)7-8-18(17)26-19/h7-8,13,16H,5-6,9-12H2,1-4H3
• InChIKey: LMLNSKXBQWHRQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethyl-1-benzofuran-2-carbonyl)-N,N-diethylpiperidine-4-carboxamide
• IUPAC传统名: 1-(3,5-dimethyl-1-benzofuran-2-carbonyl)-N,N-diethylpiperidine-4-carboxamide
• 别名: 1-[(3,5-dimethyl-1-benzofuran-2-yl)carbonyl]-N,N-diethyl-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8043413
• LogD (pH = 7.4): 2.8043416
• Log P: 2.8043416
• 摩尔折射率: 103.2255 cm^3
• 极化性: 39.967236 Å^3
• 极化表面积: 53.76 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: 0
• Log P: 2.29
• LOG S: -4.08
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2