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

• ChemBase编号: 336999
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: c1(C(=O)N2CC(Nc3cc(c(cc3)C)C)CCC2)c(cc(o1)C)C
• Canonical SMILES: Cc1oc(c(c1)C)C(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H26N2O2/c1-13-7-8-17(11-14(13)2)21-18-6-5-9-22(12-18)20(23)19-15(3)10-16(4)24-19/h7-8,10-11,18,21H,5-6,9,12H2,1-4H3
• InChIKey: OZOKUTKRMHAFKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.661811
• LogD (pH = 7.4): 3.8091295
• Log P: 3.811374
• 摩尔折射率: 99.088 cm^3
• 极化性: 36.30147 Å^3
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.13
• LOG S: -5.49
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 3