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

• ChemBase ID: 493318
• Molecular Formular: C17H23ClN2O5
• Molecular Mass: 370.82792
• Monoisotopic Mass: 370.12954953
• SMILES: C(=O)(c1cc(c(OC2CCN(CC(=O)O)CC2)cc1)Cl)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(=O)O
• InChI: InChI=1S/C17H23ClN2O5/c1-24-9-6-19-17(23)12-2-3-15(14(18)10-12)25-13-4-7-20(8-5-13)11-16(21)22/h2-3,10,13H,4-9,11H2,1H3,(H,19,23)(H,21,22)
• InChIKey: CRKHTASXHGMDDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{2-chloro-4-[(2-methoxyethyl)carbamoyl]phenoxy}piperidin-1-yl)acetic acid
• IUPAC Traditional name: (4-{2-chloro-4-[(2-methoxyethyl)carbamoyl]phenoxy}piperidin-1-yl)acetic acid
• Synonyms: [4-(2-chloro-4-{[(2-methoxyethyl)amino]carbonyl}phenoxy)piperidin-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.90953946
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.7783941
• LogD (pH = 7.4): -1.7873085
• Log P: -1.7783353
• Molar Refractivity: 93.8803 cm^3
• Polarizability: 36.253376 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.85
• LOG S: -5.55
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 8