1-{3-[({[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}amino)methyl]pyridin-2-yl}piperidin-3-ol

• ChemBase ID: 651293
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: N1(c2c(CNCc3n(ccc3)c3cnccc3)cccn2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNCc1cccn1c1cccnc1
• InChI: InChI=1S/C21H25N5O/c27-20-8-4-11-25(16-20)21-17(5-1-10-24-21)13-23-15-19-7-3-12-26(19)18-6-2-9-22-14-18/h1-3,5-7,9-10,12,14,20,23,27H,4,8,11,13,15-16H2
• InChIKey: RCYYXAFNVAWYHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[({[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}amino)methyl]pyridin-2-yl}piperidin-3-ol
• IUPAC Traditional name: 1-{3-[({[1-(pyridin-3-yl)pyrrol-2-yl]methyl}amino)methyl]pyridin-2-yl}piperidin-3-ol
• Synonyms: 1-{3-[({[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}amino)methyl]-2-pyridinyl}-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869815
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5095031
• LogD (pH = 7.4): 1.4528904
• Log P: 2.1802065
• Molar Refractivity: 117.4803 cm^3
• Polarizability: 41.561806 Å^3
• Polar Surface Area: 66.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.36
• LOG S: -3.86
• Polar Surface Area: 66.21 Å^2
• Rotatable Bonds: 6