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

• ChemBase编号: 839015
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N1(C(=O)c2ccc(cc2)OC)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C21H26N2O2/c1-15-6-9-18(13-16(15)2)22-19-5-4-12-23(14-19)21(24)17-7-10-20(25-3)11-8-17/h6-11,13,19,22H,4-5,12,14H2,1-3H3
• InChIKey: QSKRYUVRZFCFDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7308974
• LogD (pH = 7.4): 3.8782287
• Log P: 3.8804734
• 摩尔折射率: 102.9694 cm^3
• 极化性: 38.421734 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.17
• LOG S: -5.12
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3