2-{4-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol

• ChemBase ID: 560472
• Molecular Formular: C21H32ClN3O
• Molecular Mass: 377.95128
• Monoisotopic Mass: 377.22339034
• SMILES: N1(C(CN(C/C(=C/c2ccccc2)/Cl)CC1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)C/C(=C/c1ccccc1)/Cl
• InChI: InChI=1S/C21H32ClN3O/c1-23-10-7-20(8-11-23)25-13-12-24(17-21(25)9-14-26)16-19(22)15-18-5-3-2-4-6-18/h2-6,15,20-21,26H,7-14,16-17H2,1H3/b19-15-
• InChIKey: WGZAFJFJUYKEML-CYVLTUHYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethanol
• Synonyms: 2-[4-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-1-(1-methyl-4-piperidinyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4022202
• LogD (pH = 7.4): 0.33614656
• Log P: 2.0648718
• Molar Refractivity: 111.9646 cm^3
• Polarizability: 43.35826 Å^3
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.77
• LOG S: -1.52
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 6