N-[(3S)-2-oxoazepan-3-yl]-4-(4-{[2-(thiophen-2-yl)ethyl]amino}piperidin-1-yl)benzamide

• ChemBase ID: 855317
• Molecular Formular: C24H32N4O2S
• Molecular Mass: 440.60148
• Monoisotopic Mass: 440.22459728
• SMILES: C(=O)(N[C@@H]1C(=O)NCCCC1)c1ccc(N2CCC(CC2)NCCc2sccc2)cc1
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)c1ccc(cc1)N1CCC(CC1)NCCc1cccs1
• InChI: InChI=1S/C24H32N4O2S/c29-23(27-22-5-1-2-13-26-24(22)30)18-6-8-20(9-7-18)28-15-11-19(12-16-28)25-14-10-21-4-3-17-31-21/h3-4,6-9,17,19,22,25H,1-2,5,10-16H2,(H,26,30)(H,27,29)/t22-/m0/s1
• InChIKey: NXSAJUCNDXYMQS-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.877543
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.53943574
• LogD (pH = 7.4): 0.12679467
• Log P: 2.682419
• Molar Refractivity: 125.6768 cm^3
• Polarizability: 47.685276 Å^3
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.54
• LOG S: -4.94
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 7