methyl 4-oxo-4-(4-{3-[(pyridin-2-ylmethyl)carbamoyl]phenoxy}piperidin-1-yl)butanoate

• ChemBase ID: 459273
• Molecular Formular: C23H27N3O5
• Molecular Mass: 425.47758
• Monoisotopic Mass: 425.19507098
• SMILES: N1(C(=O)CCC(=O)OC)CCC(Oc2cc(C(=O)NCc3ncccc3)ccc2)CC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCC(CC1)Oc1cccc(c1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C23H27N3O5/c1-30-22(28)9-8-21(27)26-13-10-19(11-14-26)31-20-7-4-5-17(15-20)23(29)25-16-18-6-2-3-12-24-18/h2-7,12,15,19H,8-11,13-14,16H2,1H3,(H,25,29)
• InChIKey: LZGBZWGPZVTLBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-oxo-4-(4-{3-[(pyridin-2-ylmethyl)carbamoyl]phenoxy}piperidin-1-yl)butanoate
• IUPAC Traditional name: methyl 4-oxo-4-(4-{3-[(pyridin-2-ylmethyl)carbamoyl]phenoxy}piperidin-1-yl)butanoate
• Synonyms: methyl 4-oxo-4-[4-(3-{[(2-pyridinylmethyl)amino]carbonyl}phenoxy)-1-piperidinyl]butanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.435024
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6846509
• LogD (pH = 7.4): 0.7023895
• Log P: 0.70262074
• Molar Refractivity: 113.8145 cm^3
• Polarizability: 44.068295 Å^3
• Polar Surface Area: 97.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.99
• LOG S: -4.92
• Polar Surface Area: 97.83 Å^2
• Rotatable Bonds: 8