1-(4-{4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}piperidin-1-yl)ethan-1-one

• ChemBase ID: 550766
• Molecular Formular: C22H35N3O4
• Molecular Mass: 405.531
• Monoisotopic Mass: 405.26275662
• SMILES: N1(C(CN(C2CCN(C(=O)C)CC2)CC1)CCO)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C22H35N3O4/c1-17(27)23-7-4-19(5-8-23)25-10-9-24(20(16-25)6-11-26)15-18-12-21(28-2)14-22(13-18)29-3/h12-14,19-20,26H,4-11,15-16H2,1-3H3
• InChIKey: ZJTRYIBEPRQIAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}piperidin-1-yl)ethanone
• Synonyms: 2-[4-(1-acetyl-4-piperidinyl)-1-(3,5-dimethoxybenzyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.7780893
• LogD (pH = 7.4): -1.0336083
• Log P: 0.12974489
• Molar Refractivity: 114.1274 cm^3
• Polarizability: 44.569473 Å^3
• Polar Surface Area: 65.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.51
• LOG S: -0.26
• Polar Surface Area: 65.48 Å^2
• Rotatable Bonds: 5