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

• ChemBase编号: 837206
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N1(C(=O)c2cc(OC)ccc2)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C21H26N2O2/c1-15-9-10-18(12-16(15)2)22-19-7-5-11-23(14-19)21(24)17-6-4-8-20(13-17)25-3/h4,6,8-10,12-13,19,22H,5,7,11,14H2,1-3H3
• InChIKey: ZOYCZHCTRUQZCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethylphenyl)-1-(3-methoxybenzoyl)piperidin-3-amine
• IUPAC传统名: N-(3,4-dimethylphenyl)-1-(3-methoxybenzoyl)piperidin-3-amine
• 别名: N-(3,4-dimethylphenyl)-1-(3-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: 38.422363 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: -5.09
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3