N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)pyridine-4-carboxamide

• ChemBase ID: 683596
• Molecular Formular: C23H31FN4O
• Molecular Mass: 398.5168432
• Monoisotopic Mass: 398.24818985
• SMILES: C(=O)(N(CC1CN(Cc2c(F)cccc2)CCC1)CCN(C)C)c1ccncc1
• Canonical SMILES: CN(CCN(C(=O)c1ccncc1)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C23H31FN4O/c1-26(2)14-15-28(23(29)20-9-11-25-12-10-20)17-19-6-5-13-27(16-19)18-21-7-3-4-8-22(21)24/h3-4,7-12,19H,5-6,13-18H2,1-2H3
• InChIKey: LTFVQNBSABDWJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)pyridine-4-carboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)pyridine-4-carboxamide
• Synonyms: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)piperidin-3-yl]methyl}isonicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.8769035
• LogD (pH = 7.4): 0.6475621
• Log P: 2.468349
• Molar Refractivity: 115.7913 cm^3
• Polarizability: 44.08442 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.64
• LOG S: -3.51
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 8