2-(5-chloro-2-ethoxyphenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetic acid

• ChemBase ID: 674184
• Molecular Formular: C16H22ClNO4
• Molecular Mass: 327.80318
• Monoisotopic Mass: 327.12373587
• SMILES: c1(C(N2CCC(CC2)CO)C(=O)O)c(ccc(c1)Cl)OCC
• Canonical SMILES: CCOc1ccc(cc1C(N1CCC(CC1)CO)C(=O)O)Cl
• InChI: InChI=1S/C16H22ClNO4/c1-2-22-14-4-3-12(17)9-13(14)15(16(20)21)18-7-5-11(10-19)6-8-18/h3-4,9,11,15,19H,2,5-8,10H2,1H3,(H,20,21)
• InChIKey: WIULXHJEYZDVEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-2-ethoxyphenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetic acid
• IUPAC Traditional name: (5-chloro-2-ethoxyphenyl)[4-(hydroxymethyl)piperidin-1-yl]acetic acid
• Synonyms: (5-chloro-2-ethoxyphenyl)[4-(hydroxymethyl)piperidin-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3267717
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5280792
• LogD (pH = 7.4): -0.600291
• Log P: -0.52742285
• Molar Refractivity: 84.9895 cm^3
• Polarizability: 33.249947 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.57
• LOG S: -5.86
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 6