2-(2,4-dimethoxyphenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)acetic acid

• ChemBase ID: 517206
• Molecular Formular: C21H25NO5
• Molecular Mass: 371.4269
• Monoisotopic Mass: 371.17327291
• SMILES: c1(C(N2CCC(CC2)(c2ccccc2)O)C(=O)O)c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C(N1CCC(CC1)(O)c1ccccc1)C(=O)O
• InChI: InChI=1S/C21H25NO5/c1-26-16-8-9-17(18(14-16)27-2)19(20(23)24)22-12-10-21(25,11-13-22)15-6-4-3-5-7-15/h3-9,14,19,25H,10-13H2,1-2H3,(H,23,24)
• InChIKey: VCCMKJLZDLRAJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dimethoxyphenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)acetic acid
• IUPAC Traditional name: (2,4-dimethoxyphenyl)(4-hydroxy-4-phenylpiperidin-1-yl)acetic acid
• Synonyms: (2,4-dimethoxyphenyl)(4-hydroxy-4-phenylpiperidin-1-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2248303
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.47107112
• LogD (pH = 7.4): -0.49641466
• Log P: -0.47088224
• Molar Refractivity: 101.5835 cm^3
• Polarizability: 39.77293 Å^3
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.8
• LOG S: -5.51
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 6