methyl 3-[(2-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}phenyl)formamido]propanoate

• ChemBase ID: 504674
• Molecular Formular: C22H27N3O4
• Molecular Mass: 397.46748
• Monoisotopic Mass: 397.20015636
• SMILES: c1(C(=O)NCCC(=O)OC)c(OC2CCN(Cc3ncccc3)CC2)cccc1
• Canonical SMILES: COC(=O)CCNC(=O)c1ccccc1OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C22H27N3O4/c1-28-21(26)9-13-24-22(27)19-7-2-3-8-20(19)29-18-10-14-25(15-11-18)16-17-6-4-5-12-23-17/h2-8,12,18H,9-11,13-16H2,1H3,(H,24,27)
• InChIKey: GIWFISHWCGHHOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(2-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}phenyl)formamido]propanoate
• IUPAC Traditional name: methyl 3-[(2-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}phenyl)formamido]propanoate
• Synonyms: methyl N-(2-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzoyl)-beta-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.130946
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2432513
• LogD (pH = 7.4): 1.1880013
• Log P: 1.3658597
• Molar Refractivity: 109.434 cm^3
• Polarizability: 42.518223 Å^3
• Polar Surface Area: 80.76 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: 1.68
• LOG S: -4.18
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 8