1-(3-{[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-(1-methyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase ID: 603736
• Molecular Formular: C16H23N5O2
• Molecular Mass: 317.38612
• Monoisotopic Mass: 317.185175
• SMILES: n1nc(cn1CC1CN(C(=O)Cc2cn(cc2)C)CCC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCCN(C1)C(=O)Cc1ccn(c1)C
• InChI: InChI=1S/C16H23N5O2/c1-19-6-4-13(8-19)7-16(23)20-5-2-3-14(9-20)10-21-11-15(12-22)17-18-21/h4,6,8,11,14,22H,2-3,5,7,9-10,12H2,1H3
• InChIKey: QLQILHQOWCEDON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-(1-methyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(3-{[4-(hydroxymethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-(1-methylpyrrol-3-yl)ethanone
• Synonyms: [1-({1-[(1-methyl-1H-pyrrol-3-yl)acetyl]-3-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9048605
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.22810899
• LogD (pH = 7.4): 0.22810994
• Log P: 0.22811009
• Molar Refractivity: 98.431 cm^3
• Polarizability: 33.01927 Å^3
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.87
• LOG S: -2.26
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 5