N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,6-dimethylpyridine-3-carboxamide

• ChemBase ID: 472270
• Molecular Formular: C22H28FN3O
• Molecular Mass: 369.4756232
• Monoisotopic Mass: 369.22164075
• SMILES: C(=O)(c1cnc(cc1)C)N(CC1CCN(CCc2c(F)cccc2)CC1)C
• Canonical SMILES: Cc1ccc(cn1)C(=O)N(CC1CCN(CC1)CCc1ccccc1F)C
• InChI: InChI=1S/C22H28FN3O/c1-17-7-8-20(15-24-17)22(27)25(2)16-18-9-12-26(13-10-18)14-11-19-5-3-4-6-21(19)23/h3-8,15,18H,9-14,16H2,1-2H3
• InChIKey: XCKCOUFNXXHPGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,6-dimethylpyridine-3-carboxamide
• IUPAC Traditional name: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,6-dimethylpyridine-3-carboxamide
• Synonyms: N-({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N,6-dimethylnicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.11321622
• LogD (pH = 7.4): 1.6579084
• Log P: 2.8281791
• Molar Refractivity: 107.2175 cm^3
• Polarizability: 40.567795 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.75
• LOG S: -4.11
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6