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

• ChemBase ID: 404952
• Molecular Formular: C24H37N5O
• Molecular Mass: 411.58348
• Monoisotopic Mass: 411.29981083
• SMILES: n1(c(CN2CC(N(CC2)C2CCN(CC2)C(C)C)CCO)ccc1)c1ncccc1
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C24H37N5O/c1-20(2)27-13-8-21(9-14-27)28-16-15-26(19-23(28)10-17-30)18-22-6-5-12-29(22)24-7-3-4-11-25-24/h3-7,11-12,20-21,23,30H,8-10,13-19H2,1-2H3
• InChIKey: DXFBONKKLHMOLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921745
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.33309
• LogD (pH = 7.4): -0.3730597
• Log P: 2.249881
• Molar Refractivity: 133.8837 cm^3
• Polarizability: 48.119312 Å^3
• Polar Surface Area: 47.77 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: 2.63
• LOG S: -1.71
• Polar Surface Area: 47.77 Å^2
• Rotatable Bonds: 6