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

• ChemBase ID: 745787
• Molecular Formular: C21H27FN4O
• Molecular Mass: 370.4636832
• Monoisotopic Mass: 370.21688972
• SMILES: N1(Cc2c(F)cccc2)CC(NC(=O)CN(Cc2cnccc2)C)CCC1
• Canonical SMILES: O=C(CN(Cc1cccnc1)C)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C21H27FN4O/c1-25(13-17-6-4-10-23-12-17)16-21(27)24-19-8-5-11-26(15-19)14-18-7-2-3-9-20(18)22/h2-4,6-7,9-10,12,19H,5,8,11,13-16H2,1H3,(H,24,27)
• InChIKey: HQNTVCHOTNXLJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): -0.77383924
• LogD (pH = 7.4): 1.6483214
• Log P: 1.943071
• Molar Refractivity: 105.3066 cm^3
• Polarizability: 40.615135 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.684962
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.75
• LOG S: -1.67
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4