8-chloro-2-{[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}quinolin-4-ol

• ChemBase ID: 496348
• Molecular Formular: C19H21ClN4O2
• Molecular Mass: 372.84864
• Monoisotopic Mass: 372.13530361
• SMILES: c12nc(cc(c1cccc2Cl)O)CN1CCC(Cn2cncc2)(CC1)O
• Canonical SMILES: Clc1cccc2c1nc(CN1CCC(CC1)(O)Cn1cncc1)cc2O
• InChI: InChI=1S/C19H21ClN4O2/c20-16-3-1-2-15-17(25)10-14(22-18(15)16)11-23-7-4-19(26,5-8-23)12-24-9-6-21-13-24/h1-3,6,9-10,13,26H,4-5,7-8,11-12H2,(H,22,25)
• InChIKey: IAYVRXDPFOICSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-{[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}quinolin-4-ol
• IUPAC Traditional name: 8-chloro-2-{[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl}quinolin-4-ol
• Synonyms: 8-chloro-2-{[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.911859
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.24656667
• LogD (pH = 7.4): 1.4873614
• Log P: 1.6030037
• Molar Refractivity: 100.3399 cm^3
• Polarizability: 40.06595 Å^3
• Polar Surface Area: 74.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.34
• LOG S: -2.06
• Polar Surface Area: 74.41 Å^2
• Rotatable Bonds: 4