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

• ChemBase编号: 433328
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: c1(oc(cc1)CNC(=O)CC1CCN(CC1)CC)C(=O)NC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NCc1ccc(o1)C(=O)NC
• InChI: InChI=1S/C16H25N3O3/c1-3-19-8-6-12(7-9-19)10-15(20)18-11-13-4-5-14(22-13)16(21)17-2/h4-5,12H,3,6-11H2,1-2H3,(H,17,21)(H,18,20)
• InChIKey: YKXMOSYGPJLJDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.534421
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.2199469
• LogD (pH = 7.4): -1.6496916
• Log P: 0.0044602454
• 摩尔折射率: 85.2687 cm^3
• 极化性: 32.319897 Å^3
• 极化表面积: 74.58 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: 2
• Log P: 0.04
• LOG S: -2.79
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 6