2-{4-cyclobutyl-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 739427
• Molecular Formular: C18H35N3O
• Molecular Mass: 309.49
• Monoisotopic Mass: 309.27801276
• SMILES: N1(C(CN(CC1)C1CCC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)C1CCC1
• InChI: InChI=1S/C18H35N3O/c1-15(2)19-9-6-17(7-10-19)21-12-11-20(16-4-3-5-16)14-18(21)8-13-22/h15-18,22H,3-14H2,1-2H3
• InChIKey: ZIJNHLHRLFKJCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-cyclobutyl-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-[4-cyclobutyl-1-(1-isopropylpiperidin-4-yl)piperazin-2-yl]ethanol
• Synonyms: 2-[4-cyclobutyl-1-(1-isopropyl-4-piperidinyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.1119742
• LogD (pH = 7.4): -2.1288748
• Log P: 1.1772362
• Molar Refractivity: 93.2968 cm^3
• Polarizability: 36.906666 Å^3
• Polar Surface Area: 29.95 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: 0.5
• LOG S: -0.45
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 4