3-[3-(pyridin-2-yl)phenyl]-1-[(1r,4r)-4-hydroxycyclohexyl]urea

• ChemBase ID: 426286
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: C(=O)(Nc1cc(c2ncccc2)ccc1)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)Nc1cccc(c1)c1ccccn1
• InChI: InChI=1S/C18H21N3O2/c22-16-9-7-14(8-10-16)20-18(23)21-15-5-3-4-13(12-15)17-6-1-2-11-19-17/h1-6,11-12,14,16,22H,7-10H2,(H2,20,21,23)/t14-,16-
• InChIKey: IMAYWIWRXAISBW-KOMQPUFPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(pyridin-2-yl)phenyl]-1-[(1r,4r)-4-hydroxycyclohexyl]urea
• IUPAC Traditional name: 3-[3-(pyridin-2-yl)phenyl]-1-[(1r,4r)-4-hydroxycyclohexyl]urea
• Synonyms: N-(trans-4-hydroxycyclohexyl)-N'-(3-pyridin-2-ylphenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3317585
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.2994273
• LogD (pH = 7.4): 2.3286548
• Log P: 2.329042
• Molar Refractivity: 89.7854 cm^3
• Polarizability: 35.497913 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.87
• LOG S: -3.07
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 3