2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-[2-(propan-2-yloxy)phenyl]acetic acid

• ChemBase编号: 460507
• 分子式: C22H27NO4
• 平均质量: 369.45408
• 单一同位素质量: 369.19400835
• SMILES: c1(C(N2CCC(CC2)(c2ccccc2)O)C(=O)O)c(OC(C)C)cccc1
• Canonical SMILES: CC(Oc1ccccc1C(N1CCC(CC1)(O)c1ccccc1)C(=O)O)C
• InChI: InChI=1S/C22H27NO4/c1-16(2)27-19-11-7-6-10-18(19)20(21(24)25)23-14-12-22(26,13-15-23)17-8-4-3-5-9-17/h3-11,16,20,26H,12-15H2,1-2H3,(H,24,25)
• InChIKey: PDHGDFCEGHRCGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-[2-(propan-2-yloxy)phenyl]acetic acid
• IUPAC传统名: (4-hydroxy-4-phenylpiperidin-1-yl)(2-isopropoxyphenyl)acetic acid
• 别名: (4-hydroxy-4-phenylpiperidin-1-yl)(2-isopropoxyphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.4680557
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.46032536
• LogD (pH = 7.4): 0.44496614
• Log P: 0.46039033
• 摩尔折射率: 104.2877 cm^3
• 极化性: 40.93031 Å^3
• 极化表面积: 70.0 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: 5
• 质子供体: 2
• Log P: 2.88
• LOG S: -6.42
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 6