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

• ChemBase编号: 842449
• 分子式: C24H34N2O3
• 平均质量: 398.53836
• 单一同位素质量: 398.25694296
• SMILES: c1(C(=O)N(CC2CCN(CCc3c(C)cccc3)CC2)CC)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N(CC1CCN(CC1)CCc1ccccc1C)CC
• InChI: InChI=1S/C24H34N2O3/c1-4-26(24(27)23-10-9-22(29-23)18-28-3)17-20-11-14-25(15-12-20)16-13-21-8-6-5-7-19(21)2/h5-10,20H,4,11-18H2,1-3H3
• InChIKey: GQCPIQLAVSPADE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.17836009
• LogD (pH = 7.4): 1.6172671
• Log P: 3.4980333
• 摩尔折射率: 118.1918 cm^3
• 极化性: 44.896645 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.14
• LOG S: -3.5
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7