1-(4-benzylpiperazin-1-yl)-3-[1-(3-hydroxypropyl)piperidin-3-yl]propan-1-one

• ChemBase ID: 674722
• Molecular Formular: C22H35N3O2
• Molecular Mass: 373.5322
• Monoisotopic Mass: 373.27292738
• SMILES: N1(C(=O)CCC2CN(CCCO)CCC2)CCN(Cc2ccccc2)CC1
• Canonical SMILES: OCCCN1CCCC(C1)CCC(=O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C22H35N3O2/c26-17-5-12-23-11-4-8-21(19-23)9-10-22(27)25-15-13-24(14-16-25)18-20-6-2-1-3-7-20/h1-3,6-7,21,26H,4-5,8-19H2
• InChIKey: WXYZZJKBZBKXBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-benzylpiperazin-1-yl)-3-[1-(3-hydroxypropyl)piperidin-3-yl]propan-1-one
• IUPAC Traditional name: 1-(4-benzylpiperazin-1-yl)-3-[1-(3-hydroxypropyl)piperidin-3-yl]propan-1-one
• Synonyms: 3-{3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.933373
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3545916
• LogD (pH = 7.4): -0.44515765
• Log P: 1.5562639
• Molar Refractivity: 110.9051 cm^3
• Polarizability: 43.22031 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: 4
• H Donor: 1
• Log P: 1.52
• LOG S: -3.22
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 8