{1-[(1-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)methyl]-1H-1,2,3-triazol-4-yl}methanol

• ChemBase ID: 544703
• Molecular Formular: C19H24N6O
• Molecular Mass: 352.43346
• Monoisotopic Mass: 352.20115942
• SMILES: n1nc(cn1CC1CN(Cc2n(ccc2)c2cnccc2)CCC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCCN(C1)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C19H24N6O/c26-15-17-13-24(22-21-17)12-16-4-2-8-23(11-16)14-19-6-3-9-25(19)18-5-1-7-20-10-18/h1,3,5-7,9-10,13,16,26H,2,4,8,11-12,14-15H2
• InChIKey: MYYPGECDMOKPFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(1-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)methyl]-1H-1,2,3-triazol-4-yl}methanol
• IUPAC Traditional name: {1-[(1-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}piperidin-3-yl)methyl]-1,2,3-triazol-4-yl}methanol
• Synonyms: {1-[(1-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinyl)methyl]-1H-1,2,3-triazol-4-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.904863
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8428845
• LogD (pH = 7.4): -0.008537029
• Log P: 1.2516361
• Molar Refractivity: 121.868 cm^3
• Polarizability: 38.999634 Å^3
• Polar Surface Area: 72.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.64
• LOG S: -1.3
• Polar Surface Area: 72.0 Å^2
• Rotatable Bonds: 6