N-[(2-methylphenyl)(pyridin-4-yl)methyl]-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase ID: 656876
• Molecular Formular: C22H29N3O
• Molecular Mass: 351.48516
• Monoisotopic Mass: 351.23106256
• SMILES: N(C(c1c(C)cccc1)c1ccncc1)C(=O)C1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCC(CC1)C(=O)NC(c1ccccc1C)c1ccncc1)C
• InChI: InChI=1S/C22H29N3O/c1-16(2)25-14-10-19(11-15-25)22(26)24-21(18-8-12-23-13-9-18)20-7-5-4-6-17(20)3/h4-9,12-13,16,19,21H,10-11,14-15H2,1-3H3,(H,24,26)
• InChIKey: KUKDVTOUBMJJPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methylphenyl)(pyridin-4-yl)methyl]-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-isopropyl-N-[(2-methylphenyl)(pyridin-4-yl)methyl]piperidine-4-carboxamide
• Synonyms: 1-isopropyl-N-[(2-methylphenyl)(4-pyridinyl)methyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.417489
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.22278543
• LogD (pH = 7.4): 1.1983881
• Log P: 3.2578588
• Molar Refractivity: 106.036 cm^3
• Polarizability: 41.224403 Å^3
• Polar Surface Area: 45.23 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: 2.93
• LOG S: -2.96
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5