2-amino-N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-2-methylpropanamide

• ChemBase ID: 495334
• Molecular Formular: C21H35FN4O
• Molecular Mass: 378.5272032
• Monoisotopic Mass: 378.27948998
• SMILES: C(=O)(N(CC1CN(Cc2c(F)cccc2)CCC1)CCN(C)C)C(N)(C)C
• Canonical SMILES: CN(CCN(C(=O)C(N)(C)C)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C21H35FN4O/c1-21(2,23)20(27)26(13-12-24(3)4)15-17-8-7-11-25(14-17)16-18-9-5-6-10-19(18)22/h5-6,9-10,17H,7-8,11-16,23H2,1-4H3
• InChIKey: GKVHCQOGUCKXKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-2-methylpropanamide
• IUPAC Traditional name: 2-amino-N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-2-methylpropanamide
• Synonyms: N~1~-[2-(dimethylamino)ethyl]-N~1~-{[1-(2-fluorobenzyl)piperidin-3-yl]methyl}-2-methylalaninamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -6.246104
• LogD (pH = 7.4): -1.1939753
• Log P: 1.9092473
• Molar Refractivity: 109.8446 cm^3
• Polarizability: 42.656963 Å^3
• Polar Surface Area: 52.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.67
• LOG S: -3.39
• Polar Surface Area: 52.81 Å^2
• Rotatable Bonds: 8