2-[5-chloro-2-(propan-2-yloxy)phenyl]-2-(4-hydroxypiperidin-1-yl)acetic acid

• ChemBase编号: 586644
• 分子式: C16H22ClNO4
• 平均质量: 327.80318
• 单一同位素质量: 327.12373587
• SMILES: c1(C(N2CCC(CC2)O)C(=O)O)c(OC(C)C)ccc(c1)Cl
• Canonical SMILES: CC(Oc1ccc(cc1C(C(=O)O)N1CCC(CC1)O)Cl)C
• InChI: InChI=1S/C16H22ClNO4/c1-10(2)22-14-4-3-11(17)9-13(14)15(16(20)21)18-7-5-12(19)6-8-18/h3-4,9-10,12,15,19H,5-8H2,1-2H3,(H,20,21)
• InChIKey: DHPBCFIVMWDHDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-chloro-2-(propan-2-yloxy)phenyl]-2-(4-hydroxypiperidin-1-yl)acetic acid
• IUPAC传统名: (5-chloro-2-isopropoxyphenyl)(4-hydroxypiperidin-1-yl)acetic acid
• 别名: (5-chloro-2-isopropoxyphenyl)(4-hydroxypiperidin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.3257625
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5537847
• LogD (pH = 7.4): -0.69433314
• Log P: -0.55228513
• 摩尔折射率: 84.5903 cm^3
• 极化性: 33.249855 Å^3
• 极化表面积: 70.0 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: 5
• 质子供体: 2
• Log P: 2.24
• LOG S: -5.57
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 5