5-(4-phenylazepane-1-carbonyl)-N-(propan-2-yl)pyridin-2-amine

• ChemBase ID: 501149
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: C(=O)(N1CCC(c2ccccc2)CCC1)c1cnc(NC(C)C)cc1
• Canonical SMILES: CC(Nc1ccc(cn1)C(=O)N1CCCC(CC1)c1ccccc1)C
• InChI: InChI=1S/C21H27N3O/c1-16(2)23-20-11-10-19(15-22-20)21(25)24-13-6-9-18(12-14-24)17-7-4-3-5-8-17/h3-5,7-8,10-11,15-16,18H,6,9,12-14H2,1-2H3,(H,22,23)
• InChIKey: GOHXTJANVPDENJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-phenylazepane-1-carbonyl)-N-(propan-2-yl)pyridin-2-amine
• IUPAC Traditional name: N-isopropyl-5-(4-phenylazepane-1-carbonyl)pyridin-2-amine
• Synonyms: N-isopropyl-5-[(4-phenylazepan-1-yl)carbonyl]pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.488365
• LogD (pH = 7.4): 3.6081607
• Log P: 3.6099422
• Molar Refractivity: 103.8342 cm^3
• Polarizability: 38.849396 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.99
• LOG S: -5.07
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4