2-[1-cyclohexyl-4-({3-[3-(dimethylamino)propoxy]phenyl}methyl)piperazin-2-yl]ethan-1-ol

• ChemBase ID: 432057
• Molecular Formular: C24H41N3O2
• Molecular Mass: 403.60124
• Monoisotopic Mass: 403.31987757
• SMILES: N1(C(CN(Cc2cc(OCCCN(C)C)ccc2)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1cccc(c1)OCCCN(C)C
• InChI: InChI=1S/C24H41N3O2/c1-25(2)13-7-17-29-24-11-6-8-21(18-24)19-26-14-15-27(23(20-26)12-16-28)22-9-4-3-5-10-22/h6,8,11,18,22-23,28H,3-5,7,9-10,12-17,19-20H2,1-2H3
• InChIKey: CSOLLZLJBMSVMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-cyclohexyl-4-({3-[3-(dimethylamino)propoxy]phenyl}methyl)piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-cyclohexyl-4-({3-[3-(dimethylamino)propoxy]phenyl}methyl)piperazin-2-yl]ethanol
• Synonyms: 2-(1-cyclohexyl-4-{3-[3-(dimethylamino)propoxy]benzyl}-2-piperazinyl)ethanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 9
• H Acceptors: 5
• H Donor: 1
• Log P: 4.3
• LOG S: -1.07
• Polar Surface Area: 39.18 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.921745
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.7635803
• LogD (pH = 7.4): -0.9640537
• Log P: 2.9115906
• Molar Refractivity: 121.8406 cm^3
• Polarizability: 47.912415 Å^3
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 10