4-{4-[2-(2-hydroxyethyl)piperidine-1-carbonyl]phenyl}-2-methylbutan-2-ol

• ChemBase编号: 793996
• 分子式: C19H29NO3
• 平均质量: 319.43846
• 单一同位素质量: 319.21474379
• SMILES: N1(C(=O)c2ccc(cc2)CCC(O)(C)C)C(CCO)CCCC1
• Canonical SMILES: OCCC1CCCCN1C(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C19H29NO3/c1-19(2,23)12-10-15-6-8-16(9-7-15)18(22)20-13-4-3-5-17(20)11-14-21/h6-9,17,21,23H,3-5,10-14H2,1-2H3
• InChIKey: JJPZLXHZYAJPBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[2-(2-hydroxyethyl)piperidine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• IUPAC传统名: 4-{4-[2-(2-hydroxyethyl)piperidine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• 别名: 4-(4-{[2-(2-hydroxyethyl)-1-piperidinyl]carbonyl}phenyl)-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.274658
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2142608
• LogD (pH = 7.4): 2.214261
• Log P: 2.214261
• 摩尔折射率: 93.1286 cm^3
• 极化性: 35.68901 Å^3
• 极化表面积: 60.77 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: 3
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.48
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6