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

• ChemBase编号: 394472
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: C(=O)(N1C(CCc2ccc(cc2)O)CCCC1)NCC(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)N1CCCCC1CCc1ccc(cc1)O
• InChI: InChI=1S/C17H24N2O4/c1-23-16(21)12-18-17(22)19-11-3-2-4-14(19)8-5-13-6-9-15(20)10-7-13/h6-7,9-10,14,20H,2-5,8,11-12H2,1H3,(H,18,22)
• InChIKey: OIDKESFWSKGORU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carbonyl}amino)acetate
• IUPAC传统名: methyl 2-{2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carbonylamino}acetate
• 别名: methyl N-({2-[2-(4-hydroxyphenyl)ethyl]-1-piperidinyl}carbonyl)glycinate

理论计算性质

JChem

• Acid pKa: 9.5056
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9952998
• LogD (pH = 7.4): 1.9919701
• Log P: 1.9953426
• 摩尔折射率: 86.4481 cm^3
• 极化性: 33.594814 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: 2.67
• LOG S: -3.24
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6