1-{4-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]benzoyl}piperidin-3-ol

• ChemBase ID: 865452
• Molecular Formular: C28H38N4O2
• Molecular Mass: 462.62692
• Monoisotopic Mass: 462.29947648
• SMILES: N1(C(=O)c2ccc(N3CCC(N4CCN(Cc5ccccc5)CC4)CC3)cc2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)C(=O)c1ccc(cc1)N1CCC(CC1)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C28H38N4O2/c33-27-7-4-14-32(22-27)28(34)24-8-10-25(11-9-24)30-15-12-26(13-16-30)31-19-17-29(18-20-31)21-23-5-2-1-3-6-23/h1-3,5-6,8-11,26-27,33H,4,7,12-22H2
• InChIKey: IXBKUKKFDQUFIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]benzoyl}piperidin-3-ol
• IUPAC Traditional name: 1-{4-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]benzoyl}piperidin-3-ol
• Synonyms: 1-{4-[4-(4-benzyl-1-piperazinyl)-1-piperidinyl]benzoyl}-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.86688
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3243401
• LogD (pH = 7.4): 1.3596255
• Log P: 2.7531435
• Molar Refractivity: 138.9757 cm^3
• Polarizability: 53.008636 Å^3
• Polar Surface Area: 50.26 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: 3.44
• LOG S: -4.13
• Polar Surface Area: 50.26 Å^2
• Rotatable Bonds: 5