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

• ChemBase编号: 748550
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: c1(C(=O)N(CC2CCN(CCc3c(C)cccc3)CC2)CC)c(occ1)C
• Canonical SMILES: CCN(C(=O)c1ccoc1C)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C23H32N2O2/c1-4-25(23(26)22-12-16-27-19(22)3)17-20-9-13-24(14-10-20)15-11-21-8-6-5-7-18(21)2/h5-8,12,16,20H,4,9-11,13-15,17H2,1-3H3
• InChIKey: ARTFCBLHECPXCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 3.86
• LOG S: -3.65
• 极化表面积: 36.69 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.66214234
• LogD (pH = 7.4): 2.1010494
• Log P: 3.9818156
• 摩尔折射率: 112.0194 cm^3
• 极化性: 42.293915 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 7