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

• ChemBase编号: 415355
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)c2cc(C(=O)OC)ccc2)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C22H26N2O3/c1-15-9-10-19(12-16(15)2)23-20-8-5-11-24(14-20)21(25)17-6-4-7-18(13-17)22(26)27-3/h4,6-7,9-10,12-13,20,23H,5,8,11,14H2,1-3H3
• InChIKey: UXOXYCTXRQTWRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8920457
• LogD (pH = 7.4): 4.0393767
• Log P: 4.0416217
• 摩尔折射率: 108.5315 cm^3
• 极化性: 40.3193 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 4.06
• LOG S: -5.88
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4