ethyl 1-(4-hydroxy-4-methylpentan-2-yl)-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 601349
• 分子式: C22H35NO4
• 平均质量: 377.5176
• 单一同位素质量: 377.25660861
• SMILES: C1(C(=O)OCC)(Cc2cc(OC)ccc2)CCN(C(CC(O)(C)C)C)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(CC(O)(C)C)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H35NO4/c1-6-27-20(24)22(16-18-8-7-9-19(14-18)26-5)10-12-23(13-11-22)17(2)15-21(3,4)25/h7-9,14,17,25H,6,10-13,15-16H2,1-5H3
• InChIKey: YKGSXOYZEVXYFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(4-hydroxy-4-methylpentan-2-yl)-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(4-hydroxy-4-methylpentan-2-yl)-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-(3-hydroxy-1,3-dimethylbutyl)-4-(3-methoxybenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.346431
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.029471809
• LogD (pH = 7.4): 1.5051665
• Log P: 3.2262824
• 摩尔折射率: 108.1814 cm^3
• 极化性: 42.64905 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.29
• LOG S: -3.2
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6