1-{4-[3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 408415
• Molecular Formular: C22H35N3O3
• Molecular Mass: 389.5316
• Monoisotopic Mass: 389.267842
• SMILES: N1(CC(N(Cc2cc(c(cc2)OC)C)CC1)CCO)C1CCN(C(=O)C)CC1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C22H35N3O3/c1-17-14-19(4-5-22(17)28-3)15-24-11-12-25(16-21(24)8-13-26)20-6-9-23(10-7-20)18(2)27/h4-5,14,20-21,26H,6-13,15-16H2,1-3H3
• InChIKey: PFGCLTJEOMUNGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2034714
• LogD (pH = 7.4): -0.48797837
• Log P: 0.8008376
• Molar Refractivity: 112.7054 cm^3
• Polarizability: 43.8128 Å^3
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.92
• LOG S: -0.95
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 5