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

• ChemBase编号: 372009
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: c1(C(=O)N(CC2CCN(CCc3c(C)cccc3)CC2)CC)cocc1
• Canonical SMILES: CCN(C(=O)c1ccoc1)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C22H30N2O2/c1-3-24(22(25)21-11-15-26-17-21)16-19-8-12-23(13-9-19)14-10-20-7-5-4-6-18(20)2/h4-7,11,15,17,19H,3,8-10,12-14,16H2,1-2H3
• InChIKey: DOVQMFQNOFDFMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)furan-3-carboxamide
• IUPAC传统名: N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)furan-3-carboxamide
• 别名: N-ethyl-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): 0.46258104
• LogD (pH = 7.4): 1.9014882
• Log P: 3.7822542
• 摩尔折射率: 106.8697 cm^3
• 极化性: 40.526512 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: 3.37
• LOG S: -3.19
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 6