1-(3,4-dimethoxybenzoyl)-N-(3,4-dimethylphenyl)piperidin-3-amine

• ChemBase编号: 575110
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(C(=O)c2cc(c(cc2)OC)OC)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C22H28N2O3/c1-15-7-9-18(12-16(15)2)23-19-6-5-11-24(14-19)22(25)17-8-10-20(26-3)21(13-17)27-4/h7-10,12-13,19,23H,5-6,11,14H2,1-4H3
• InChIKey: DWPAGLGELBBYKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dimethoxybenzoyl)-N-(3,4-dimethylphenyl)piperidin-3-amine
• IUPAC传统名: 1-(3,4-dimethoxybenzoyl)-N-(3,4-dimethylphenyl)piperidin-3-amine
• 别名: 1-(3,4-dimethoxybenzoyl)-N-(3,4-dimethylphenyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5732262
• LogD (pH = 7.4): 3.7205572
• Log P: 3.722802
• 摩尔折射率: 109.4326 cm^3
• 极化性: 40.936943 Å^3
• 极化表面积: 50.8 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: 3
• 质子供体: 1
• Log P: 3.85
• LOG S: -5.0
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3