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

• ChemBase编号: 494515
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: c1(C(=O)N2CC(C(=O)N(CC)CC)CCC2)c(c2c(o1)ccc(c2)C)C
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)c1oc2c(c1C)cc(cc2)C)CC
• InChI: InChI=1S/C21H28N2O3/c1-5-22(6-2)20(24)16-8-7-11-23(13-16)21(25)19-15(4)17-12-14(3)9-10-18(17)26-19/h9-10,12,16H,5-8,11,13H2,1-4H3
• InChIKey: TWOUCWLLWZSNLT-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-3-carboxamide
• IUPAC传统名: 1-(3,5-dimethyl-1-benzofuran-2-carbonyl)-N,N-diethylpiperidine-3-carboxamide
• 别名: 1-[(3,5-dimethyl-1-benzofuran-2-yl)carbonyl]-N,N-diethyl-3-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• Log P: 3.67
• LOG S: -4.13
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 103.0715 cm^3
• 极化性: 39.96723 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
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9602487
• LogD (pH = 7.4): 2.9602492
• Log P: 2.9602492