2-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}-N,N-dimethylpyridine-3-carboxamide

• ChemBase ID: 514286
• Molecular Formular: C21H25F2N3O
• Molecular Mass: 373.4395064
• Monoisotopic Mass: 373.19656888
• SMILES: c1(c(N2CC(CCc3c(cc(cc3)F)F)CCC2)nccc1)C(=O)N(C)C
• Canonical SMILES: Fc1ccc(c(c1)F)CCC1CCCN(C1)c1ncccc1C(=O)N(C)C
• InChI: InChI=1S/C21H25F2N3O/c1-25(2)21(27)18-6-3-11-24-20(18)26-12-4-5-15(14-26)7-8-16-9-10-17(22)13-19(16)23/h3,6,9-11,13,15H,4-5,7-8,12,14H2,1-2H3
• InChIKey: FEIQQGSVSXMSOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}-N,N-dimethylpyridine-3-carboxamide
• IUPAC Traditional name: 2-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}-N,N-dimethylpyridine-3-carboxamide
• Synonyms: 2-{3-[2-(2,4-difluorophenyl)ethyl]-1-piperidinyl}-N,N-dimethylnicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.136518
• LogD (pH = 7.4): 4.2775927
• Log P: 4.2797513
• Molar Refractivity: 103.8584 cm^3
• Polarizability: 38.11461 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.0
• LOG S: -4.49
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5