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

• ChemBase编号: 549065
• 分子式: C21H24N2O5
• 平均质量: 384.42566
• 单一同位素质量: 384.16852188
• SMILES: C(=O)(N1CCC(c2cc(O)ccc2)CC1)Nc1ccc(OCC(=O)OC)cc1
• Canonical SMILES: COC(=O)COc1ccc(cc1)NC(=O)N1CCC(CC1)c1cccc(c1)O
• InChI: InChI=1S/C21H24N2O5/c1-27-20(25)14-28-19-7-5-17(6-8-19)22-21(26)23-11-9-15(10-12-23)16-3-2-4-18(24)13-16/h2-8,13,15,24H,9-12,14H2,1H3,(H,22,26)
• InChIKey: YXMGXWCAMMEVNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.454656
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.758545
• LogD (pH = 7.4): 2.7548025
• Log P: 2.7585928
• 摩尔折射率: 105.4745 cm^3
• 极化性: 40.164818 Å^3
• 极化表面积: 88.1 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: 2
• Log P: 1.84
• LOG S: -2.99
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 6