3-(quinolin-6-yl)-1-[(1r,4r)-4-hydroxycyclohexyl]urea

• ChemBase ID: 825796
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: C(=O)(Nc1cc2c(nccc2)cc1)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)Nc1ccc2c(c1)cccn2
• InChI: InChI=1S/C16H19N3O2/c20-14-6-3-12(4-7-14)18-16(21)19-13-5-8-15-11(10-13)2-1-9-17-15/h1-2,5,8-10,12,14,20H,3-4,6-7H2,(H2,18,19,21)/t12-,14-
• InChIKey: LBTCMRSMLVWXJS-MQMHXKEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(quinolin-6-yl)-1-[(1r,4r)-4-hydroxycyclohexyl]urea
• IUPAC Traditional name: 3-(quinolin-6-yl)-1-[(1r,4r)-4-hydroxycyclohexyl]urea
• Synonyms: N-(trans-4-hydroxycyclohexyl)-N'-quinolin-6-ylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.544834
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.6353072
• LogD (pH = 7.4): 1.670819
• Log P: 1.6712934
• Molar Refractivity: 81.0994 cm^3
• Polarizability: 32.054092 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.81
• LOG S: -2.83
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 2