N,2,5-trimethyl-N-[2-(4-methylpiperidin-1-yl)ethyl]furan-3-carboxamide

• ChemBase编号: 494275
• 分子式: C16H26N2O2
• 平均质量: 278.38984
• 单一同位素质量: 278.19942808
• SMILES: c1(C(=O)N(CCN2CCC(CC2)C)C)c(oc(c1)C)C
• Canonical SMILES: CC1CCN(CC1)CCN(C(=O)c1cc(oc1C)C)C
• InChI: InChI=1S/C16H26N2O2/c1-12-5-7-18(8-6-12)10-9-17(4)16(19)15-11-13(2)20-14(15)3/h11-12H,5-10H2,1-4H3
• InChIKey: ZSAHCBGXOZQXSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,5-trimethyl-N-[2-(4-methylpiperidin-1-yl)ethyl]furan-3-carboxamide
• IUPAC传统名: N,2,5-trimethyl-N-[2-(4-methylpiperidin-1-yl)ethyl]furan-3-carboxamide
• 别名: N,2,5-trimethyl-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): -0.8337251
• LogD (pH = 7.4): 0.9301702
• Log P: 1.9666362
• 摩尔折射率: 82.4523 cm^3
• 极化性: 30.9314 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: 3.01
• LOG S: -2.42
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 4