N-[4-(4-{[(3S)-2-oxoazepan-3-yl]amino}piperidin-1-yl)phenyl]-2-phenoxyacetamide

• ChemBase ID: 615153
• Molecular Formular: C25H32N4O3
• Molecular Mass: 436.54658
• Monoisotopic Mass: 436.2474409
• SMILES: N1(c2ccc(NC(=O)COc3ccccc3)cc2)CCC(N[C@@H]2C(=O)NCCCC2)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)N[C@H]1CCCCNC1=O)COc1ccccc1
• InChI: InChI=1S/C25H32N4O3/c30-24(18-32-22-6-2-1-3-7-22)28-19-9-11-21(12-10-19)29-16-13-20(14-17-29)27-23-8-4-5-15-26-25(23)31/h1-3,6-7,9-12,20,23,27H,4-5,8,13-18H2,(H,26,31)(H,28,30)/t23-/m0/s1
• InChIKey: HYFAAPVRPYYWCE-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4-{[(3S)-2-oxoazepan-3-yl]amino}piperidin-1-yl)phenyl]-2-phenoxyacetamide
• IUPAC Traditional name: N-[4-(4-{[(3S)-2-oxoazepan-3-yl]amino}piperidin-1-yl)phenyl]-2-phenoxyacetamide
• Synonyms: N-[4-(4-{[(3S)-2-oxo-3-azepanyl]amino}-1-piperidinyl)phenyl]-2-phenoxyacetamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 126.1589 cm^3
• Polarizability: 48.152317 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.779106
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.6713847
• LogD (pH = 7.4): 0.68021864
• Log P: 2.436701

供应商提供(Chembridge)

• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 3
• Log P: 2.52
• LOG S: -3.2