N-ethyl-2,5-dimethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)furan-3-carboxamide

• ChemBase编号: 352147
• 分子式: C24H34N2O2
• 平均质量: 382.53896
• 单一同位素质量: 382.26202834
• SMILES: c1(C(=O)N(CC2CCN(CCc3c(C)cccc3)CC2)CC)c(oc(c1)C)C
• Canonical SMILES: CCN(C(=O)c1cc(oc1C)C)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C24H34N2O2/c1-5-26(24(27)23-16-19(3)28-20(23)4)17-21-10-13-25(14-11-21)15-12-22-9-7-6-8-18(22)2/h6-9,16,21H,5,10-15,17H2,1-4H3
• InChIKey: DNNKNRIHLFZBNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2,5-dimethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)furan-3-carboxamide
• IUPAC传统名: N-ethyl-2,5-dimethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)furan-3-carboxamide
• 别名: N-ethyl-2,5-dimethyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-3-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.86170363
• LogD (pH = 7.4): 2.3006108
• Log P: 4.181377
• 摩尔折射率: 117.1691 cm^3
• 极化性: 44.060287 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.36
• LOG S: -4.2
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 6