1-methylpiperidin-4-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate

• ChemBase编号: 127204
• 分子式: C19H27NO3
• 平均质量: 317.42258
• 单一同位素质量: 317.19909373
• SMILES: C1CN(C)CCC1OC(=O)C(O)(C1CCCC1)c1ccccc1
• Canonical SMILES: CN1CCC(CC1)OC(=O)C(c1ccccc1)(C1CCCC1)O
• InChI: InChI=1S/C19H27NO3/c1-20-13-11-17(12-14-20)23-18(21)19(22,16-9-5-6-10-16)15-7-3-2-4-8-15/h2-4,7-8,16-17,22H,5-6,9-14H2,1H3
• InChIKey: DZFJGXMHIMAYMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methylpiperidin-4-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate
• IUPAC传统名: 1-methylpiperidin-4-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate
• 别名: EA-3443

登记号

• CAS号: 37830-21-0
• PubChem SID: 162221526
• PubChem CID: 37838
• 维基百科标题: EA-3443

理论计算性质

• Acid pKa: 11.535915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.22132821
• LogD (pH = 7.4): 1.4795939
• Log P: 2.8142083
• 摩尔折射率: 90.0327 cm^3
• 极化性: 35.713936 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true