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

• ChemBase编号: 377999
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: C(=O)(N1CC(COc2ccc(cc2)C)CCC1)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)N1CCCC(C1)COc1ccc(cc1)C
• InChI: InChI=1S/C22H26N2O4/c1-16-5-11-20(12-6-16)28-15-17-4-3-13-24(14-17)22(26)23-19-9-7-18(8-10-19)21(25)27-2/h5-12,17H,3-4,13-15H2,1-2H3,(H,23,26)
• InChIKey: QHNNJHOGARYMAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]amino}benzoate
• IUPAC传统名: methyl 4-[3-(4-methylphenoxymethyl)piperidine-1-carbonylamino]benzoate
• 别名: methyl 4-[({3-[(4-methylphenoxy)methyl]piperidin-1-yl}carbonyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 12.647479
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9960299
• LogD (pH = 7.4): 3.9960275
• Log P: 3.9960299
• 摩尔折射率: 109.161 cm^3
• 极化性: 41.27952 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 3.66
• LOG S: -5.11
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6