5-methoxy-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]furan-2-carboxamide

• ChemBase编号: 368195
• 分子式: C14H22N2O3
• 平均质量: 266.33608
• 单一同位素质量: 266.16304257
• SMILES: c1(C(=O)N(CC2N(C)CCCC2)C)oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)N(CC1CCCCN1C)C
• InChI: InChI=1S/C14H22N2O3/c1-15-9-5-4-6-11(15)10-16(2)14(17)12-7-8-13(18-3)19-12/h7-8,11H,4-6,9-10H2,1-3H3
• InChIKey: MMYXTTWXVFCTAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 5-methoxy-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]furan-2-carboxamide
• 别名: 5-methoxy-N-methyl-N-[(1-methyl-2-piperidinyl)methyl]-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3308839
• LogD (pH = 7.4): 0.43865636
• Log P: 1.1918824
• 摩尔折射率: 72.8685 cm^3
• 极化性: 28.1052 Å^3
• 极化表面积: 45.92 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: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -0.51
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 3