N-(4-acetylphenyl)-3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidine-1-carboxamide

• ChemBase ID: 782607
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: C(=O)(N1CC(N(CCc2ncccc2)C)CCC1)Nc1ccc(C(=O)C)cc1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)Nc1ccc(cc1)C(=O)C)CCc1ccccn1
• InChI: InChI=1S/C22H28N4O2/c1-17(27)18-8-10-20(11-9-18)24-22(28)26-14-5-7-21(16-26)25(2)15-12-19-6-3-4-13-23-19/h3-4,6,8-11,13,21H,5,7,12,14-16H2,1-2H3,(H,24,28)
• InChIKey: FRMDQDMOBOQZMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-acetylphenyl)-3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidine-1-carboxamide
• IUPAC Traditional name: N-(4-acetylphenyl)-3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidine-1-carboxamide
• Synonyms: N-(4-acetylphenyl)-3-{methyl[2-(2-pyridinyl)ethyl]amino}-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.858822
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.70871305
• LogD (pH = 7.4): 1.0452083
• Log P: 2.1919048
• Molar Refractivity: 111.6571 cm^3
• Polarizability: 42.384274 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.32
• LOG S: -4.08
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6