2-{4-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 687817
• Molecular Formular: C24H39N3O
• Molecular Mass: 385.58596
• Monoisotopic Mass: 385.30931288
• SMILES: N1(C(CN(C/C(=C/c2ccccc2)/C)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)C/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C24H39N3O/c1-20(2)26-12-9-23(10-13-26)27-15-14-25(19-24(27)11-16-28)18-21(3)17-22-7-5-4-6-8-22/h4-8,17,20,23-24,28H,9-16,18-19H2,1-3H3/b21-17+
• InChIKey: QSKZOQUYGOAFNE-HEHNFIMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-[1-(1-isopropylpiperidin-4-yl)-4-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperazin-2-yl]ethanol
• Synonyms: 2-{1-(1-isopropyl-4-piperidinyl)-4-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0099049
• LogD (pH = 7.4): -0.003925596
• Log P: 2.844853
• Molar Refractivity: 120.6978 cm^3
• Polarizability: 47.109264 Å^3
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.45
• LOG S: -1.81
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 6