2-{1-[(3-methoxyphenyl)methyl]-4-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase ID: 638934
• Molecular Formular: C24H30N4O2
• Molecular Mass: 406.5206
• Monoisotopic Mass: 406.23687622
• SMILES: n1(c(CN2CC(N(Cc3cc(OC)ccc3)CC2)CCO)ccc1)c1cnccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C24H30N4O2/c1-30-24-8-2-5-20(15-24)17-27-13-12-26(18-22(27)9-14-29)19-23-7-4-11-28(23)21-6-3-10-25-16-21/h2-8,10-11,15-16,22,29H,9,12-14,17-19H2,1H3
• InChIKey: UQANRKGMGLONLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3-methoxyphenyl)methyl]-4-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(3-methoxyphenyl)methyl]-4-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}piperazin-2-yl}ethanol
• Synonyms: 2-(1-(3-methoxybenzyl)-4-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-2-piperazinyl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.26033297
• LogD (pH = 7.4): 1.6679028
• Log P: 2.4220362
• Molar Refractivity: 130.0275 cm^3
• Polarizability: 47.21997 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.43
• LOG S: -1.64
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 7