N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-[methyl(pyridin-2-ylmethyl)amino]acetamide

• ChemBase ID: 343406
• Molecular Formular: C21H27FN4O
• Molecular Mass: 370.4636832
• Monoisotopic Mass: 370.21688972
• SMILES: N1(Cc2c(F)cccc2)CC(NC(=O)CN(Cc2ncccc2)C)CCC1
• Canonical SMILES: O=C(CN(Cc1ccccn1)C)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C21H27FN4O/c1-25(14-18-8-4-5-11-23-18)16-21(27)24-19-9-6-12-26(15-19)13-17-7-2-3-10-20(17)22/h2-5,7-8,10-11,19H,6,9,12-16H2,1H3,(H,24,27)
• InChIKey: APBIZGWIFRSJPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-[methyl(pyridin-2-ylmethyl)amino]acetamide
• IUPAC Traditional name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-[methyl(pyridin-2-ylmethyl)amino]acetamide
• Synonyms: N~1~-[1-(2-fluorobenzyl)-3-piperidinyl]-N~2~-methyl-N~2~-(2-pyridinylmethyl)glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.690594
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.07626698
• LogD (pH = 7.4): 1.7823713
• Log P: 2.0245428
• Molar Refractivity: 104.7844 cm^3
• Polarizability: 40.61597 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.75
• LOG S: -1.99
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7