3-[2-(benzyloxy)phenyl]-1-[(3R)-piperidin-3-yl]urea

• ChemBase ID: 761269
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: C(=O)(Nc1c(OCc2ccccc2)cccc1)N[C@H]1CNCCC1
• Canonical SMILES: O=C(Nc1ccccc1OCc1ccccc1)N[C@@H]1CCCNC1
• InChI: InChI=1S/C19H23N3O2/c23-19(21-16-9-6-12-20-13-16)22-17-10-4-5-11-18(17)24-14-15-7-2-1-3-8-15/h1-5,7-8,10-11,16,20H,6,9,12-14H2,(H2,21,22,23)/t16-/m1/s1
• InChIKey: NAQQAFDTYRBFKW-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(benzyloxy)phenyl]-1-[(3R)-piperidin-3-yl]urea
• IUPAC Traditional name: 3-[2-(benzyloxy)phenyl]-1-[(3R)-piperidin-3-yl]urea
• Synonyms: N-[2-(benzyloxy)phenyl]-N'-[(3R)-piperidin-3-yl]urea

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.91
• LOG S: -4.06
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 3

JChem

• Molar Refractivity: 95.5058 cm^3
• Polarizability: 36.61745 Å^3
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.965613
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.40640482
• LogD (pH = 7.4): 0.67502
• Log P: 2.7690496