2-(4-{[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methyl}phenyl)acetic acid

• ChemBase ID: 859679
• Molecular Formular: C19H29NO4
• Molecular Mass: 335.43786
• Monoisotopic Mass: 335.20965841
• SMILES: N1(CC(CO)(CCC1)CCCOC)Cc1ccc(CC(=O)O)cc1
• Canonical SMILES: COCCCC1(CO)CCCN(C1)Cc1ccc(cc1)CC(=O)O
• InChI: InChI=1S/C19H29NO4/c1-24-11-3-9-19(15-21)8-2-10-20(14-19)13-17-6-4-16(5-7-17)12-18(22)23/h4-7,21H,2-3,8-15H2,1H3,(H,22,23)
• InChIKey: SEFFMTFTMMZBEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methyl}phenyl)acetic acid
• IUPAC Traditional name: (4-{[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methyl}phenyl)acetic acid
• Synonyms: (4-{[3-(hydroxymethyl)-3-(3-methoxypropyl)-1-piperidinyl]methyl}phenyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0264063
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7790813
• LogD (pH = 7.4): -0.778608
• Log P: -0.7713074
• Molar Refractivity: 94.5766 cm^3
• Polarizability: 36.88378 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.06
• LOG S: -4.62
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 9