1-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]urea

• ChemBase ID: 403286
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c1(nc2c(o1)cc(NC(=O)N[C@H]1[C@H](O)CNCC1)cc2)c1cc(ccc1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)oc(n2)c1cccc(c1)C)N[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C20H22N4O3/c1-12-3-2-4-13(9-12)19-23-16-6-5-14(10-18(16)27-19)22-20(26)24-15-7-8-21-11-17(15)25/h2-6,9-10,15,17,21,25H,7-8,11H2,1H3,(H2,22,24,26)/t15-,17-/m1/s1
• InChIKey: WQZQZVWXRWWASV-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]urea
• IUPAC Traditional name: 1-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]urea
• Synonyms: N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-N'-[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.885247
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.2178812
• LogD (pH = 7.4): -0.048375934
• Log P: 1.9393615
• Molar Refractivity: 112.5558 cm^3
• Polarizability: 40.66419 Å^3
• Polar Surface Area: 99.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 2.47
• LOG S: -3.98
• Polar Surface Area: 99.42 Å^2
• Rotatable Bonds: 3