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

• ChemBase ID: 467715
• Molecular Formular: C17H22N6OS
• Molecular Mass: 358.46118
• Monoisotopic Mass: 358.15758035
• SMILES: n1(c2nccs2)c(CN2CCC(Cn3nnc(c3)CO)CC2)ccc1
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)Cc1cccn1c1nccs1
• InChI: InChI=1S/C17H22N6OS/c24-13-15-11-22(20-19-15)10-14-3-7-21(8-4-14)12-16-2-1-6-23(16)17-18-5-9-25-17/h1-2,5-6,9,11,14,24H,3-4,7-8,10,12-13H2
• InChIKey: MDKQPRZIKAULTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.904899
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.88750935
• LogD (pH = 7.4): 0.8866025
• Log P: 1.7707946
• Molar Refractivity: 118.8054 cm^3
• Polarizability: 37.03406 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: 0.45
• LOG S: -1.19
• Polar Surface Area: 72.0 Å^2
• Rotatable Bonds: 6