4-{3-[(3,4-dimethylphenyl)amino]piperidine-1-carbonyl}benzaldehyde

• ChemBase编号: 724453
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: N1(C(=O)c2ccc(C=O)cc2)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=Cc1ccc(cc1)C(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C21H24N2O2/c1-15-5-10-19(12-16(15)2)22-20-4-3-11-23(13-20)21(25)18-8-6-17(14-24)7-9-18/h5-10,12,14,20,22H,3-4,11,13H2,1-2H3
• InChIKey: OVERFAXYHIEMTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(3,4-dimethylphenyl)amino]piperidine-1-carbonyl}benzaldehyde
• IUPAC传统名: 4-{3-[(3,4-dimethylphenyl)amino]piperidine-1-carbonyl}benzaldehyde
• 别名: 4-({3-[(3,4-dimethylphenyl)amino]-1-piperidinyl}carbonyl)benzaldehyde

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6010711
• LogD (pH = 7.4): 3.748402
• Log P: 3.7506468
• 摩尔折射率: 103.0902 cm^3
• 极化性: 37.79663 Å^3
• 极化表面积: 49.41 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: 3.69
• LOG S: -4.96
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4