2-(4-chloro-2-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}phenoxy)acetic acid

• ChemBase ID: 502906
• Molecular Formular: C19H21ClN2O3
• Molecular Mass: 360.83464
• Monoisotopic Mass: 360.12407022
• SMILES: c1(CN2CCC(CC2)c2ccncc2)c(OCC(=O)O)ccc(c1)Cl
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1CCC(CC1)c1ccncc1)Cl
• InChI: InChI=1S/C19H21ClN2O3/c20-17-1-2-18(25-13-19(23)24)16(11-17)12-22-9-5-15(6-10-22)14-3-7-21-8-4-14/h1-4,7-8,11,15H,5-6,9-10,12-13H2,(H,23,24)
• InChIKey: RIDLSJJFWMJZBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-2-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}phenoxy)acetic acid
• IUPAC Traditional name: 4-chloro-2-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}phenoxyacetic acid
• Synonyms: {4-chloro-2-[(4-pyridin-4-ylpiperidin-1-yl)methyl]phenoxy}acetic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 2.15
• LOG S: -4.44

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.3580525
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.085670084
• LogD (pH = 7.4): 0.11859372
• Log P: 0.18155238
• Molar Refractivity: 96.582 cm^3
• Polarizability: 37.532276 Å^3
• Polar Surface Area: 62.66 Å^2