N-[2-(azepan-1-yl)-2-phenylethyl]-3-(pyridin-4-yl)propanamide

• ChemBase ID: 837230
• Molecular Formular: C22H29N3O
• Molecular Mass: 351.48516
• Monoisotopic Mass: 351.23106256
• SMILES: N1(C(CNC(=O)CCc2ccncc2)c2ccccc2)CCCCCC1
• Canonical SMILES: O=C(NCC(c1ccccc1)N1CCCCCC1)CCc1ccncc1
• InChI: InChI=1S/C22H29N3O/c26-22(11-10-19-12-14-23-15-13-19)24-18-21(20-8-4-3-5-9-20)25-16-6-1-2-7-17-25/h3-5,8-9,12-15,21H,1-2,6-7,10-11,16-18H2,(H,24,26)
• InChIKey: JPASWQAQSASZPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(azepan-1-yl)-2-phenylethyl]-3-(pyridin-4-yl)propanamide
• IUPAC Traditional name: N-[2-(azepan-1-yl)-2-phenylethyl]-3-(pyridin-4-yl)propanamide
• Synonyms: N-(2-azepan-1-yl-2-phenylethyl)-3-pyridin-4-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.794583
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.06086233
• LogD (pH = 7.4): 1.7917259
• Log P: 3.3524432
• Molar Refractivity: 105.5735 cm^3
• Polarizability: 41.30731 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.82
• LOG S: -2.87
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7