3-{1-[4-(4-hydroxyphenyl)butan-2-yl]piperidin-4-yl}-1-(4-phenylpiperazin-1-yl)propan-1-one

• ChemBase ID: 394384
• Molecular Formular: C28H39N3O2
• Molecular Mass: 449.62816
• Monoisotopic Mass: 449.3042275
• SMILES: N1(C(=O)CCC2CCN(CC2)C(CCc2ccc(cc2)O)C)CCN(CC1)c1ccccc1
• Canonical SMILES: Oc1ccc(cc1)CCC(N1CCC(CC1)CCC(=O)N1CCN(CC1)c1ccccc1)C
• InChI: InChI=1S/C28H39N3O2/c1-23(7-8-24-9-12-27(32)13-10-24)29-17-15-25(16-18-29)11-14-28(33)31-21-19-30(20-22-31)26-5-3-2-4-6-26/h2-6,9-10,12-13,23,25,32H,7-8,11,14-22H2,1H3
• InChIKey: MBODWYOUJMXXAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[4-(4-hydroxyphenyl)butan-2-yl]piperidin-4-yl}-1-(4-phenylpiperazin-1-yl)propan-1-one
• IUPAC Traditional name: 3-{1-[4-(4-hydroxyphenyl)butan-2-yl]piperidin-4-yl}-1-(4-phenylpiperazin-1-yl)propan-1-one
• Synonyms: 4-(3-{4-[3-oxo-3-(4-phenyl-1-piperazinyl)propyl]-1-piperidinyl}butyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.575043
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3797804
• LogD (pH = 7.4): 2.2703745
• Log P: 4.318308
• Molar Refractivity: 136.0786 cm^3
• Polarizability: 52.350605 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.45
• LOG S: -5.45
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 8