5-{[2-(1-ethylpiperidin-4-yl)acetamido]methyl}-N,N-dimethylfuran-2-carboxamide

• ChemBase编号: 826841
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: c1(C(=O)N(C)C)oc(cc1)CNC(=O)CC1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NCc1ccc(o1)C(=O)N(C)C
• InChI: InChI=1S/C17H27N3O3/c1-4-20-9-7-13(8-10-20)11-16(21)18-12-14-5-6-15(23-14)17(22)19(2)3/h5-6,13H,4,7-12H2,1-3H3,(H,18,21)
• InChIKey: DDTIPPGPTUJESI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(1-ethylpiperidin-4-yl)acetamido]methyl}-N,N-dimethylfuran-2-carboxamide
• IUPAC传统名: 5-{[2-(1-ethylpiperidin-4-yl)acetamido]methyl}-N,N-dimethylfuran-2-carboxamide
• 别名: 5-({[(1-ethyl-4-piperidinyl)acetyl]amino}methyl)-N,N-dimethyl-2-furamide

理论计算性质

JChem

• Acid pKa: 13.928661
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.996271
• LogD (pH = 7.4): -1.4260157
• Log P: 0.22813632
• 摩尔折射率: 90.1654 cm^3
• 极化性: 34.155033 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.14
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 6