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

• ChemBase ID: 714370
• Molecular Formular: C27H36N4O2
• Molecular Mass: 448.60034
• Monoisotopic Mass: 448.28382641
• SMILES: N1(c2cc(NC(=O)CCCc3ccccc3)ccc2)CCC(N[C@@H]2C(=O)NCCCC2)CC1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCC(CC1)N[C@H]1CCCCNC1=O)CCCc1ccccc1
• InChI: InChI=1S/C27H36N4O2/c32-26(14-6-10-21-8-2-1-3-9-21)30-23-11-7-12-24(20-23)31-18-15-22(16-19-31)29-25-13-4-5-17-28-27(25)33/h1-3,7-9,11-12,20,22,25,29H,4-6,10,13-19H2,(H,28,33)(H,30,32)/t25-/m0/s1
• InChIKey: FDVIQKCVOMKRIZ-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.930981
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.5378919
• LogD (pH = 7.4): 1.8868308
• Log P: 3.6432745
• Molar Refractivity: 134.1207 cm^3
• Polarizability: 51.16581 Å^3
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.48
• LOG S: -4.28
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 8