5-(methoxymethyl)-N-[2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 518037
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: c1(oc(cc1)COC)C(=O)NCC(N1CCC(CC1)C)c1c(C)cccc1
• Canonical SMILES: COCc1ccc(o1)C(=O)NCC(c1ccccc1C)N1CCC(CC1)C
• InChI: InChI=1S/C22H30N2O3/c1-16-10-12-24(13-11-16)20(19-7-5-4-6-17(19)2)14-23-22(25)21-9-8-18(27-21)15-26-3/h4-9,16,20H,10-15H2,1-3H3,(H,23,25)
• InChIKey: BDWCJFQGCXEEPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.851536
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.55698013
• LogD (pH = 7.4): 2.3208835
• Log P: 3.357278
• 摩尔折射率: 107.9023 cm^3
• 极化性: 41.287113 Å^3
• 极化表面积: 54.71 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: 1
• Log P: 3.02
• LOG S: -4.48
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 7