2-[1-(cyclohexylmethyl)-4-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-2-yl]ethan-1-ol

• ChemBase ID: 850605
• Molecular Formular: C23H34N4O
• Molecular Mass: 382.54226
• Monoisotopic Mass: 382.27326173
• SMILES: n1(c(CN2CC(N(CC3CCCCC3)CC2)CCO)ccc1)c1ncccc1
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C23H34N4O/c28-16-11-21-18-25(14-15-26(21)17-20-7-2-1-3-8-20)19-22-9-6-13-27(22)23-10-4-5-12-24-23/h4-6,9-10,12-13,20-21,28H,1-3,7-8,11,14-19H2
• InChIKey: FZYTYLHOODBRJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(cyclohexylmethyl)-4-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(cyclohexylmethyl)-4-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}piperazin-2-yl]ethanol
• Synonyms: 2-(1-(cyclohexylmethyl)-4-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-2-piperazinyl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921761
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2074597
• LogD (pH = 7.4): 1.5892652
• Log P: 3.563975
• Molar Refractivity: 125.0102 cm^3
• Polarizability: 44.750618 Å^3
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.38
• LOG S: -2.65
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 7