N-[(2-fluorophenyl)methyl]-2-[(1-methylpiperidin-4-yl)(pyridin-3-ylmethyl)amino]acetamide

• ChemBase ID: 387678
• Molecular Formular: C21H27FN4O
• Molecular Mass: 370.4636832
• Monoisotopic Mass: 370.21688972
• SMILES: N(C1CCN(CC1)C)(CC(=O)NCc1c(F)cccc1)Cc1cnccc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1cccnc1)CC(=O)NCc1ccccc1F
• InChI: InChI=1S/C21H27FN4O/c1-25-11-8-19(9-12-25)26(15-17-5-4-10-23-13-17)16-21(27)24-14-18-6-2-3-7-20(18)22/h2-7,10,13,19H,8-9,11-12,14-16H2,1H3,(H,24,27)
• InChIKey: LKTSYULULXXCNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-fluorophenyl)methyl]-2-[(1-methylpiperidin-4-yl)(pyridin-3-ylmethyl)amino]acetamide
• IUPAC Traditional name: N-[(2-fluorophenyl)methyl]-2-[(1-methylpiperidin-4-yl)(pyridin-3-ylmethyl)amino]acetamide
• Synonyms: N~1~-(2-fluorobenzyl)-N~2~-(1-methyl-4-piperidinyl)-N~2~-(3-pyridinylmethyl)glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.67853
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2023559
• LogD (pH = 7.4): -0.23469284
• Log P: 1.4856681
• Molar Refractivity: 105.5274 cm^3
• Polarizability: 40.6151 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: 2.3
• LOG S: -2.56
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7