N-[(3S)-2-oxoazepan-3-yl]-2-(piperidin-1-yl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase ID: 843922
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: C1(C(=O)N[C@@H]2C(=O)NCCCC2)(N2CCCCC2)Cc2c(C1)cccc2
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)C1(Cc2c(C1)cccc2)N1CCCCC1
• InChI: InChI=1S/C21H29N3O2/c25-19-18(10-4-5-11-22-19)23-20(26)21(24-12-6-1-7-13-24)14-16-8-2-3-9-17(16)15-21/h2-3,8-9,18H,1,4-7,10-15H2,(H,22,25)(H,23,26)/t18-/m0/s1
• InChIKey: UYXXKPKTGGRNOA-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S)-2-oxoazepan-3-yl]-2-(piperidin-1-yl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC Traditional name: N-[(3S)-2-oxoazepan-3-yl]-2-(piperidin-1-yl)-1,3-dihydroindene-2-carboxamide
• Synonyms: N-[(3S)-2-oxo-3-azepanyl]-2-(1-piperidinyl)-2-indanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.684391
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.011607499
• LogD (pH = 7.4): 1.7112714
• Log P: 2.2332287
• Molar Refractivity: 102.0116 cm^3
• Polarizability: 39.704422 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.8
• LOG S: -2.05
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3