methyl 2-(4-{[3-(3-methylphenyl)piperidine-1-carbonyl]amino}phenoxy)acetate

• ChemBase编号: 740031
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: C(=O)(N1CC(c2cc(ccc2)C)CCC1)Nc1ccc(OCC(=O)OC)cc1
• Canonical SMILES: COC(=O)COc1ccc(cc1)NC(=O)N1CCCC(C1)c1cccc(c1)C
• InChI: InChI=1S/C22H26N2O4/c1-16-5-3-6-17(13-16)18-7-4-12-24(14-18)22(26)23-19-8-10-20(11-9-19)28-15-21(25)27-2/h3,5-6,8-11,13,18H,4,7,12,14-15H2,1-2H3,(H,23,26)
• InChIKey: DSNFSYKBLZABPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(4-{[3-(3-methylphenyl)piperidine-1-carbonyl]amino}phenoxy)acetate
• IUPAC传统名: methyl 2-{4-[3-(3-methylphenyl)piperidine-1-carbonylamino]phenoxy}acetate
• 别名: methyl [4-({[3-(3-methylphenyl)piperidin-1-yl]carbonyl}amino)phenoxy]acetate

理论计算性质

JChem

• Acid pKa: 13.999516
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6535332
• LogD (pH = 7.4): 3.653533
• Log P: 3.6535332
• 摩尔折射率: 108.4578 cm^3
• 极化性: 41.305557 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: 3.05
• LOG S: -4.59
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6