4-[4-(benzylamino)piperidin-1-yl]-N-[(3S)-2-oxoazepan-3-yl]benzamide

• ChemBase ID: 402073
• Molecular Formular: C25H32N4O2
• Molecular Mass: 420.54718
• Monoisotopic Mass: 420.25252628
• SMILES: C(=O)(N[C@@H]1C(=O)NCCCC1)c1ccc(N2CCC(NCc3ccccc3)CC2)cc1
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)c1ccc(cc1)N1CCC(CC1)NCc1ccccc1
• InChI: InChI=1S/C25H32N4O2/c30-24(28-23-8-4-5-15-26-25(23)31)20-9-11-22(12-10-20)29-16-13-21(14-17-29)27-18-19-6-2-1-3-7-19/h1-3,6-7,9-12,21,23,27H,4-5,8,13-18H2,(H,26,31)(H,28,30)/t23-/m0/s1
• InChIKey: UTZLHALJTYCINE-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(benzylamino)piperidin-1-yl]-N-[(3S)-2-oxoazepan-3-yl]benzamide
• IUPAC Traditional name: 4-[4-(benzylamino)piperidin-1-yl]-N-[(3S)-2-oxoazepan-3-yl]benzamide
• Synonyms: 4-[4-(benzylamino)-1-piperidinyl]-N-[(3S)-2-oxo-3-azepanyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.877511
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.72117513
• LogD (pH = 7.4): 0.17902367
• Log P: 2.4808764
• Molar Refractivity: 123.9215 cm^3
• Polarizability: 47.26773 Å^3
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.82
• LOG S: -4.6
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 6