N-(3-methoxypropyl)-5-(4-phenylazepane-1-carbonyl)pyridin-2-amine

• ChemBase ID: 751120
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: C(=O)(N1CCC(c2ccccc2)CCC1)c1cnc(NCCCOC)cc1
• Canonical SMILES: COCCCNc1ccc(cn1)C(=O)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C22H29N3O2/c1-27-16-6-13-23-21-11-10-20(17-24-21)22(26)25-14-5-9-19(12-15-25)18-7-3-2-4-8-18/h2-4,7-8,10-11,17,19H,5-6,9,12-16H2,1H3,(H,23,24)
• InChIKey: HMZGAAGNKOALEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxypropyl)-5-(4-phenylazepane-1-carbonyl)pyridin-2-amine
• IUPAC Traditional name: N-(3-methoxypropyl)-5-(4-phenylazepane-1-carbonyl)pyridin-2-amine
• Synonyms: N-(3-methoxypropyl)-5-[(4-phenyl-1-azepanyl)carbonyl]-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7211568
• LogD (pH = 7.4): 2.8476455
• Log P: 2.8495436
• Molar Refractivity: 110.5757 cm^3
• Polarizability: 41.374863 Å^3
• Polar Surface Area: 54.46 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: 3.44
• LOG S: -5.36
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6