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

• ChemBase编号: 712802
• 分子式: C21H26N2O
• 平均质量: 322.44394
• 单一同位素质量: 322.20451346
• SMILES: N1(C(=O)c2ccc(cc2)C)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C21H26N2O/c1-15-6-9-18(10-7-15)21(24)23-12-4-5-20(14-23)22-19-11-8-16(2)17(3)13-19/h6-11,13,20,22H,4-5,12,14H2,1-3H3
• InChIKey: SWEKLJNHKIOOAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.40199
• LogD (pH = 7.4): 4.549321
• Log P: 4.551566
• 摩尔折射率: 101.5474 cm^3
• 极化性: 37.68506 Å^3
• 极化表面积: 32.34 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: 1
• 质子供体: 1
• Log P: 4.45
• LOG S: -5.75
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3