3-[1-(1-methylazepane-2-carbonyl)piperidin-4-yl]-N-phenylpropanamide

• ChemBase ID: 337848
• Molecular Formular: C22H33N3O2
• Molecular Mass: 371.51632
• Monoisotopic Mass: 371.25727731
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)Nc1ccccc1)C1N(C)CCCCC1
• Canonical SMILES: O=C(Nc1ccccc1)CCC1CCN(CC1)C(=O)C1CCCCCN1C
• InChI: InChI=1S/C22H33N3O2/c1-24-15-7-3-6-10-20(24)22(27)25-16-13-18(14-17-25)11-12-21(26)23-19-8-4-2-5-9-19/h2,4-5,8-9,18,20H,3,6-7,10-17H2,1H3,(H,23,26)
• InChIKey: WZENSIJPNYBCQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1-methylazepane-2-carbonyl)piperidin-4-yl]-N-phenylpropanamide
• IUPAC Traditional name: 3-[1-(1-methylazepane-2-carbonyl)piperidin-4-yl]-N-phenylpropanamide
• Synonyms: 3-{1-[(1-methyl-2-azepanyl)carbonyl]-4-piperidinyl}-N-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.203859
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.11912514
• LogD (pH = 7.4): 1.8775698
• Log P: 2.956036
• Molar Refractivity: 110.0119 cm^3
• Polarizability: 42.268814 Å^3
• Polar Surface Area: 52.65 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: 3.44
• LOG S: -3.62
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5