N,2-dimethyl-N-[2-(4-methylpiperidin-1-yl)ethyl]furan-3-carboxamide

• ChemBase编号: 688511
• 分子式: C15H24N2O2
• 平均质量: 264.36326
• 单一同位素质量: 264.18377802
• SMILES: c1(C(=O)N(CCN2CCC(CC2)C)C)c(occ1)C
• Canonical SMILES: CC1CCN(CC1)CCN(C(=O)c1ccoc1C)C
• InChI: InChI=1S/C15H24N2O2/c1-12-4-7-17(8-5-12)10-9-16(3)15(18)14-6-11-19-13(14)2/h6,11-12H,4-5,7-10H2,1-3H3
• InChIKey: KASWLXFENGUVCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-[2-(4-methylpiperidin-1-yl)ethyl]furan-3-carboxamide
• IUPAC传统名: N,2-dimethyl-N-[2-(4-methylpiperidin-1-yl)ethyl]furan-3-carboxamide
• 别名: N,2-dimethyl-N-[2-(4-methyl-1-piperidinyl)ethyl]-3-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.0099691
• LogD (pH = 7.4): 0.7567462
• Log P: 1.7670748
• 摩尔折射率: 77.3026 cm^3
• 极化性: 29.167253 Å^3
• 极化表面积: 36.69 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: 0
• Log P: 2.51
• LOG S: -1.65
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 4