N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(3-methylbut-2-en-1-yl)piperidine-4-carboxamide

• ChemBase ID: 760112
• Molecular Formular: C24H27N3O2
• Molecular Mass: 389.49008
• Monoisotopic Mass: 389.21032712
• SMILES: n1c(oc2c1cccc2)c1ccc(NC(=O)C2CCN(CC=C(C)C)CC2)cc1
• Canonical SMILES: CC(=CCN1CCC(CC1)C(=O)Nc1ccc(cc1)c1nc2c(o1)cccc2)C
• InChI: InChI=1S/C24H27N3O2/c1-17(2)11-14-27-15-12-18(13-16-27)23(28)25-20-9-7-19(8-10-20)24-26-21-5-3-4-6-22(21)29-24/h3-11,18H,12-16H2,1-2H3,(H,25,28)
• InChIKey: AYBIMSCLAQWTPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(3-methylbut-2-en-1-yl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(3-methylbut-2-en-1-yl)piperidine-4-carboxamide
• Synonyms: N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(3-methyl-2-buten-1-yl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.46
• LOG S: -5.74
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 1
• LogD (pH = 5.5): 1.3071874
• LogD (pH = 7.4): 2.9611557
• Log P: 4.4302177
• Molar Refractivity: 127.5322 cm^3
• Polarizability: 46.165848 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.448199
• H Acceptors: 3