3-(3-hydroxyphenyl)-1-{3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl}propan-1-one

• ChemBase ID: 349302
• Molecular Formular: C20H31N3O2
• Molecular Mass: 345.47904
• Monoisotopic Mass: 345.24162725
• SMILES: N1(C(=O)CCc2cc(O)ccc2)CC(CN2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCN(CC1)CC1CCCN(C1)C(=O)CCc1cccc(c1)O
• InChI: InChI=1S/C20H31N3O2/c1-21-10-12-22(13-11-21)15-18-5-3-9-23(16-18)20(25)8-7-17-4-2-6-19(24)14-17/h2,4,6,14,18,24H,3,5,7-13,15-16H2,1H3
• InChIKey: VUBUOYBCTLZNIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxyphenyl)-1-{3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(3-hydroxyphenyl)-1-{3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl}propan-1-one
• Synonyms: 3-(3-{3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl}-3-oxopropyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.536198
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.267997
• LogD (pH = 7.4): 0.43104357
• Log P: 1.4612374
• Molar Refractivity: 101.7835 cm^3
• Polarizability: 39.519165 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.11
• LOG S: -2.09
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 5