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

• ChemBase编号: 716064
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: C(=O)(N1CCC(c2cc(O)ccc2)CC1)Nc1ccc(CC(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)Cc1ccc(cc1)NC(=O)N1CCC(CC1)c1cccc(c1)O
• InChI: InChI=1S/C22H26N2O4/c1-2-28-21(26)14-16-6-8-19(9-7-16)23-22(27)24-12-10-17(11-13-24)18-4-3-5-20(25)15-18/h3-9,15,17,25H,2,10-14H2,1H3,(H,23,27)
• InChIKey: BHQLVTGTRBPUIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.454619
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.432789
• LogD (pH = 7.4): 3.4290464
• Log P: 3.432837
• 摩尔折射率: 108.9829 cm^3
• 极化性: 41.308197 Å^3
• 极化表面积: 78.87 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: 2
• Log P: 2.99
• LOG S: -3.96
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6