N-(2-methoxy-5-methylphenyl)-3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidine-1-carboxamide

• ChemBase ID: 513417
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: C(=O)(N1CC(N(CCc2ncccc2)C)CCC1)Nc1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCCC(C1)N(CCc1ccccn1)C)C
• InChI: InChI=1S/C22H30N4O2/c1-17-9-10-21(28-3)20(15-17)24-22(27)26-13-6-8-19(16-26)25(2)14-11-18-7-4-5-12-23-18/h4-5,7,9-10,12,15,19H,6,8,11,13-14,16H2,1-3H3,(H,24,27)
• InChIKey: UZJSPXITJLGFIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxy-5-methylphenyl)-3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidine-1-carboxamide
• IUPAC Traditional name: N-(2-methoxy-5-methylphenyl)-3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidine-1-carboxamide
• Synonyms: N-(2-methoxy-5-methylphenyl)-3-{methyl[2-(2-pyridinyl)ethyl]amino}-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.882543
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.08939201
• LogD (pH = 7.4): 1.8433017
• Log P: 2.9900072
• Molar Refractivity: 112.7587 cm^3
• Polarizability: 42.933575 Å^3
• Polar Surface Area: 57.7 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: 2.93
• LOG S: -4.43
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 5