N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,2,5-trimethylfuran-3-carboxamide

• ChemBase编号: 526555
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: c1(C(=O)N(CC2CCN(CCc3c(OC)cccc3)CC2)C)c(oc(c1)C)C
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)c1cc(oc1C)C)C
• InChI: InChI=1S/C23H32N2O3/c1-17-15-21(18(2)28-17)23(26)24(3)16-19-9-12-25(13-10-19)14-11-20-7-5-6-8-22(20)27-4/h5-8,15,19H,9-14,16H2,1-4H3
• InChIKey: FHYLJDJXGSDSAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.04168866
• LogD (pH = 7.4): 1.7027489
• Log P: 3.1534762
• 摩尔折射率: 113.8425 cm^3
• 极化性: 42.96599 Å^3
• 极化表面积: 45.92 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: 4
• 质子供体: 0
• Log P: 3.47
• LOG S: -3.85
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 6