3-{methyl[5-(4-phenylazepane-1-carbonyl)pyridin-2-yl]amino}propanamide

• ChemBase ID: 591594
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: C(=O)(N1CCC(c2ccccc2)CCC1)c1cnc(N(CCC(=O)N)C)cc1
• Canonical SMILES: NC(=O)CCN(c1ccc(cn1)C(=O)N1CCCC(CC1)c1ccccc1)C
• InChI: InChI=1S/C22H28N4O2/c1-25(14-12-20(23)27)21-10-9-19(16-24-21)22(28)26-13-5-8-18(11-15-26)17-6-3-2-4-7-17/h2-4,6-7,9-10,16,18H,5,8,11-15H2,1H3,(H2,23,27)
• InChIKey: MMMSUEDEAOIZGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{methyl[5-(4-phenylazepane-1-carbonyl)pyridin-2-yl]amino}propanamide
• IUPAC Traditional name: 3-{methyl[5-(4-phenylazepane-1-carbonyl)pyridin-2-yl]amino}propanamide
• Synonyms: N~3~-methyl-N~3~-{5-[(4-phenylazepan-1-yl)carbonyl]pyridin-2-yl}-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.577302
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2869818
• LogD (pH = 7.4): 2.3785663
• Log P: 2.3798785
• Molar Refractivity: 111.5078 cm^3
• Polarizability: 41.890087 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.88
• LOG S: -3.58
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 6