methyl 2-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidine-1-carbonyl]amino}benzoate

• ChemBase编号: 522302
• 分子式: C24H28N2O5
• 平均质量: 424.48952
• 单一同位素质量: 424.19982201
• SMILES: C(=O)(N1CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1)Nc1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)N1CCCC(C1)C(=O)c1cc(C)c(c(c1)C)OC
• InChI: InChI=1S/C24H28N2O5/c1-15-12-18(13-16(2)22(15)30-3)21(27)17-8-7-11-26(14-17)24(29)25-20-10-6-5-9-19(20)23(28)31-4/h5-6,9-10,12-13,17H,7-8,11,14H2,1-4H3,(H,25,29)
• InChIKey: CTZRKFRWLFIHNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidine-1-carbonyl]amino}benzoate
• IUPAC传统名: methyl 2-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidine-1-carbonylamino]benzoate
• 别名: methyl 2-({[3-(4-methoxy-3,5-dimethylbenzoyl)-1-piperidinyl]carbonyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 11.810916
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.830668
• LogD (pH = 7.4): 4.830652
• Log P: 4.8306684
• 摩尔折射率: 120.007 cm^3
• 极化性: 44.952366 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.73
• LOG S: -6.14
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 4