3-(2-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-1H-pyrrol-1-yl)pyridine

• ChemBase ID: 489173
• Molecular Formular: C19H23N5
• Molecular Mass: 321.41942
• Monoisotopic Mass: 321.19534576
• SMILES: n1(c(CN2CC(Cn3cncc3)CCC2)ccc1)c1cnccc1
• Canonical SMILES: c1ccc(cn1)n1cccc1CN1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C19H23N5/c1-5-18(12-20-7-1)24-10-3-6-19(24)15-22-9-2-4-17(13-22)14-23-11-8-21-16-23/h1,3,5-8,10-12,16-17H,2,4,9,13-15H2
• InChIKey: RFYXJDISEMMLKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-1H-pyrrol-1-yl)pyridine
• IUPAC Traditional name: 3-(2-{[3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl}pyrrol-1-yl)pyridine
• Synonyms: 3-(2-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-1H-pyrrol-1-yl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.5165923
• LogD (pH = 7.4): 0.49861982
• Log P: 1.9957359
• Molar Refractivity: 106.1654 cm^3
• Polarizability: 37.450317 Å^3
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.5
• LOG S: -2.67
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 5