N3,N3-diethyl-N1-(2-methyl-1-benzofuran-5-yl)piperidine-1,3-dicarboxamide

• ChemBase编号: 440922
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C(=O)(N1CC(C(=O)N(CC)CC)CCC1)Nc1cc2cc(oc2cc1)C
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)Nc1ccc2c(c1)cc(o2)C)CC
• InChI: InChI=1S/C20H27N3O3/c1-4-22(5-2)19(24)15-7-6-10-23(13-15)20(25)21-17-8-9-18-16(12-17)11-14(3)26-18/h8-9,11-12,15H,4-7,10,13H2,1-3H3,(H,21,25)
• InChIKey: PJRVZCICCWBIEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3,N3-diethyl-N1-(2-methyl-1-benzofuran-5-yl)piperidine-1,3-dicarboxamide
• IUPAC传统名: N3,N3-diethyl-N1-(2-methyl-1-benzofuran-5-yl)piperidine-1,3-dicarboxamide
• 别名: N~3~,N~3~-diethyl-N~1~-(2-methyl-1-benzofuran-5-yl)piperidine-1,3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 13.154537
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2664907
• LogD (pH = 7.4): 2.2664902
• Log P: 2.266491
• 摩尔折射率: 102.7226 cm^3
• 极化性: 39.533722 Å^3
• 极化表面积: 65.79 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: 2.46
• LOG S: -3.91
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 4