N-(oxan-4-ylmethyl)-5-(4-phenylazepane-1-carbonyl)pyridin-2-amine

• ChemBase ID: 837464
• Molecular Formular: C24H31N3O2
• Molecular Mass: 393.52184
• Monoisotopic Mass: 393.24162725
• SMILES: C(=O)(N1CCC(c2ccccc2)CCC1)c1cnc(NCC2CCOCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCC1CCOCC1)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C24H31N3O2/c28-24(27-13-4-7-21(10-14-27)20-5-2-1-3-6-20)22-8-9-23(26-18-22)25-17-19-11-15-29-16-12-19/h1-3,5-6,8-9,18-19,21H,4,7,10-17H2,(H,25,26)
• InChIKey: UKAJIWGDZURWIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxan-4-ylmethyl)-5-(4-phenylazepane-1-carbonyl)pyridin-2-amine
• IUPAC Traditional name: N-(oxan-4-ylmethyl)-5-(4-phenylazepane-1-carbonyl)pyridin-2-amine
• Synonyms: 5-[(4-phenyl-1-azepanyl)carbonyl]-N-(tetrahydro-2H-pyran-4-ylmethyl)-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1304476
• LogD (pH = 7.4): 3.2564566
• Log P: 3.258346
• Molar Refractivity: 117.9603 cm^3
• Polarizability: 44.329834 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.47
• LOG S: -5.83
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5