N-(3,4-dimethoxyphenyl)-1-(3,5-dimethylfuran-2-carbonyl)piperidin-3-amine

• ChemBase编号: 549280
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: c1(C(=O)N2CC(Nc3cc(c(cc3)OC)OC)CCC2)c(cc(o1)C)C
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)C(=O)c1oc(cc1C)C
• InChI: InChI=1S/C20H26N2O4/c1-13-10-14(2)26-19(13)20(23)22-9-5-6-16(12-22)21-15-7-8-17(24-3)18(11-15)25-4/h7-8,10-11,16,21H,5-6,9,12H2,1-4H3
• InChIKey: DVGMYMBIHZYABI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethoxyphenyl)-1-(3,5-dimethylfuran-2-carbonyl)piperidin-3-amine
• IUPAC传统名: N-(3,4-dimethoxyphenyl)-1-(3,5-dimethylfuran-2-carbonyl)piperidin-3-amine
• 别名: N-(3,4-dimethoxyphenyl)-1-(3,5-dimethyl-2-furoyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2857506
• LogD (pH = 7.4): 2.4663203
• Log P: 2.4691887
• 摩尔折射率: 101.932 cm^3
• 极化性: 37.831306 Å^3
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.4
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 3