2-(2-chloro-4-{[4-(hydroxymethyl)-4-methylpiperidin-1-yl]methyl}phenoxy)propanoic acid

• ChemBase ID: 400720
• Molecular Formular: C17H24ClNO4
• Molecular Mass: 341.82976
• Monoisotopic Mass: 341.13938593
• SMILES: O(c1c(cc(CN2CCC(CC2)(CO)C)cc1)Cl)C(C(=O)O)C
• Canonical SMILES: OCC1(C)CCN(CC1)Cc1ccc(c(c1)Cl)OC(C(=O)O)C
• InChI: InChI=1S/C17H24ClNO4/c1-12(16(21)22)23-15-4-3-13(9-14(15)18)10-19-7-5-17(2,11-20)6-8-19/h3-4,9,12,20H,5-8,10-11H2,1-2H3,(H,21,22)
• InChIKey: QNNVWRIUBVJSDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-4-{[4-(hydroxymethyl)-4-methylpiperidin-1-yl]methyl}phenoxy)propanoic acid
• IUPAC Traditional name: 2-(2-chloro-4-{[4-(hydroxymethyl)-4-methylpiperidin-1-yl]methyl}phenoxy)propanoic acid
• Synonyms: 2-(2-chloro-4-{[4-(hydroxymethyl)-4-methylpiperidin-1-yl]methyl}phenoxy)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9801679
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.16598628
• LogD (pH = 7.4): -0.26960868
• Log P: -0.1672385
• Molar Refractivity: 89.3876 cm^3
• Polarizability: 35.109715 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: 2.14
• LOG S: -5.59
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 6