6-[3-(4-chlorophenyl)piperidine-1-carbonyl]-2-cyclopropyl-1,3-benzoxazole

• ChemBase ID: 492748
• Molecular Formular: C22H21ClN2O2
• Molecular Mass: 380.86734
• Monoisotopic Mass: 380.1291556
• SMILES: c1(nc2c(o1)cc(C(=O)N1CC(c3ccc(cc3)Cl)CCC1)cc2)C1CC1
• Canonical SMILES: Clc1ccc(cc1)C1CCCN(C1)C(=O)c1ccc2c(c1)oc(n2)C1CC1
• InChI: InChI=1S/C22H21ClN2O2/c23-18-8-5-14(6-9-18)17-2-1-11-25(13-17)22(26)16-7-10-19-20(12-16)27-21(24-19)15-3-4-15/h5-10,12,15,17H,1-4,11,13H2
• InChIKey: FXOXUDMIXPODPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(4-chlorophenyl)piperidine-1-carbonyl]-2-cyclopropyl-1,3-benzoxazole
• IUPAC Traditional name: 6-[3-(4-chlorophenyl)piperidine-1-carbonyl]-2-cyclopropyl-1,3-benzoxazole
• Synonyms: 6-{[3-(4-chlorophenyl)-1-piperidinyl]carbonyl}-2-cyclopropyl-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.473903
• LogD (pH = 7.4): 4.4739065
• Log P: 4.4739065
• Molar Refractivity: 104.9482 cm^3
• Polarizability: 41.307243 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.35
• LOG S: -6.46
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 3