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

• ChemBase编号: 649225
• 分子式: C22H27NO4
• 平均质量: 369.45408
• 单一同位素质量: 369.19400835
• SMILES: N1(C(C(=O)O)c2ccc(OC(C)C)cc2)CCC(CC1)(c1ccccc1)O
• Canonical SMILES: CC(Oc1ccc(cc1)C(N1CCC(CC1)(O)c1ccccc1)C(=O)O)C
• InChI: InChI=1S/C22H27NO4/c1-16(2)27-19-10-8-17(9-11-19)20(21(24)25)23-14-12-22(26,13-15-23)18-6-4-3-5-7-18/h3-11,16,20,26H,12-15H2,1-2H3,(H,24,25)
• InChIKey: BCZPYXCNJPDRDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4497007
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.45823872
• LogD (pH = 7.4): 0.44974494
• Log P: 0.45824456
• 摩尔折射率: 104.2877 cm^3
• 极化性: 40.929996 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