2-methyl-N-[2-(1-methylpiperidin-3-yl)ethyl]-5-(propan-2-yl)furan-3-carboxamide

• ChemBase编号: 768624
• 分子式: C17H28N2O2
• 平均质量: 292.41642
• 单一同位素质量: 292.21507815
• SMILES: c1(cc(oc1C)C(C)C)C(=O)NCCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)c1cc(oc1C)C(C)C
• InChI: InChI=1S/C17H28N2O2/c1-12(2)16-10-15(13(3)21-16)17(20)18-8-7-14-6-5-9-19(4)11-14/h10,12,14H,5-9,11H2,1-4H3,(H,18,20)
• InChIKey: YJNISMJFKCUEPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-(1-methylpiperidin-3-yl)ethyl]-5-(propan-2-yl)furan-3-carboxamide
• IUPAC传统名: 5-isopropyl-2-methyl-N-[2-(1-methylpiperidin-3-yl)ethyl]furan-3-carboxamide
• 别名: 5-isopropyl-2-methyl-N-[2-(1-methylpiperidin-3-yl)ethyl]-3-furamide

理论计算性质

JChem

• Acid pKa: 14.568585
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.9521808
• LogD (pH = 7.4): 0.40513688
• Log P: 2.4064012
• 摩尔折射率: 86.7116 cm^3
• 极化性: 32.77081 Å^3
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.11
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5