2-(3-ethylphenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)acetic acid

• ChemBase编号: 828730
• 分子式: C21H25NO3
• 平均质量: 339.4281
• 单一同位素质量: 339.18344367
• SMILES: N1(C(c2cc(ccc2)CC)C(=O)O)CCC(CC1)(c1ccccc1)O
• Canonical SMILES: CCc1cccc(c1)C(N1CCC(CC1)(O)c1ccccc1)C(=O)O
• InChI: InChI=1S/C21H25NO3/c1-2-16-7-6-8-17(15-16)19(20(23)24)22-13-11-21(25,12-14-22)18-9-4-3-5-10-18/h3-10,15,19,25H,2,11-14H2,1H3,(H,23,24)
• InChIKey: WNUDMDMYBYICOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-ethylphenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)acetic acid
• IUPAC传统名: (3-ethylphenyl)(4-hydroxy-4-phenylpiperidin-1-yl)acetic acid
• 别名: (3-ethylphenyl)(4-hydroxy-4-phenylpiperidin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.6488873
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7996492
• LogD (pH = 7.4): 0.79615426
• Log P: 0.7995857
• 摩尔折射率: 98.2993 cm^3
• 极化性: 38.338478 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.08
• LOG S: -6.38
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5