methyl 2-({3-[(3,4-dimethylphenyl)amino]piperidine-1-carbonyl}amino)benzoate

• ChemBase编号: 477509
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(N1CC(Nc2cc(c(cc2)C)C)CCC1)Nc1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C22H27N3O3/c1-15-10-11-17(13-16(15)2)23-18-7-6-12-25(14-18)22(27)24-20-9-5-4-8-19(20)21(26)28-3/h4-5,8-11,13,18,23H,6-7,12,14H2,1-3H3,(H,24,27)
• InChIKey: UVJLRKNTOGYAMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({3-[(3,4-dimethylphenyl)amino]piperidine-1-carbonyl}amino)benzoate
• IUPAC传统名: methyl 2-{3-[(3,4-dimethylphenyl)amino]piperidine-1-carbonylamino}benzoate
• 别名: methyl 2-[({3-[(3,4-dimethylphenyl)amino]-1-piperidinyl}carbonyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 11.807356
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.594451
• LogD (pH = 7.4): 4.7428656
• Log P: 4.7451463
• 摩尔折射率: 112.9928 cm^3
• 极化性: 41.664734 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 4.51
• LOG S: -6.7
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4