N-(3-hydroxyphenyl)-4-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-4-oxobutanamide

• ChemBase ID: 667628
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: N1(C(=O)CCC(=O)Nc2cc(O)ccc2)CC(N2C(C)CCCC2)C1
• Canonical SMILES: O=C(Nc1cccc(c1)O)CCC(=O)N1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C19H27N3O3/c1-14-5-2-3-10-22(14)16-12-21(13-16)19(25)9-8-18(24)20-15-6-4-7-17(23)11-15/h4,6-7,11,14,16,23H,2-3,5,8-10,12-13H2,1H3,(H,20,24)
• InChIKey: KSYDUMIKDOLMKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxyphenyl)-4-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-4-oxobutanamide
• IUPAC Traditional name: N-(3-hydroxyphenyl)-4-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-4-oxobutanamide
• Synonyms: N-(3-hydroxyphenyl)-4-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-4-oxobutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.26592
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.97851914
• LogD (pH = 7.4): 0.7852291
• Log P: 1.302115
• Molar Refractivity: 97.6919 cm^3
• Polarizability: 37.35384 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.86
• LOG S: -3.31
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 5