3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[(3S)-2-oxoazepan-3-yl]benzamide

• ChemBase ID: 665833
• Molecular Formular: C23H35N3O3
• Molecular Mass: 401.5423
• Monoisotopic Mass: 401.267842
• SMILES: C(=O)(N[C@@H]1C(=O)NCCCC1)c1cc(OC2CCN(CC(C)(C)C)CC2)ccc1
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)c1cccc(c1)OC1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C23H35N3O3/c1-23(2,3)16-26-13-10-18(11-14-26)29-19-8-6-7-17(15-19)21(27)25-20-9-4-5-12-24-22(20)28/h6-8,15,18,20H,4-5,9-14,16H2,1-3H3,(H,24,28)(H,25,27)/t20-/m0/s1
• InChIKey: AJRGEIUQXAHZAB-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.619899
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8061915
• LogD (pH = 7.4): 0.66267216
• Log P: 2.4960403
• Molar Refractivity: 114.7805 cm^3
• Polarizability: 44.578716 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.2
• LOG S: -3.73
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6