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

• ChemBase ID: 675070
• Molecular Formular: C26H36FN3O
• Molecular Mass: 425.5819432
• Monoisotopic Mass: 425.28424101
• SMILES: N1(Cc2c(F)cccc2)CC(CN(C(=O)CCc2ccccc2)CCN(C)C)CCC1
• Canonical SMILES: CN(CCN(C(=O)CCc1ccccc1)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C26H36FN3O/c1-28(2)17-18-30(26(31)15-14-22-9-4-3-5-10-22)20-23-11-8-16-29(19-23)21-24-12-6-7-13-25(24)27/h3-7,9-10,12-13,23H,8,11,14-21H2,1-2H3
• InChIKey: BWMJXJRGKIIERS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2642378
• LogD (pH = 7.4): 2.2604196
• Log P: 4.1107554
• Molar Refractivity: 126.6006 cm^3
• Polarizability: 48.892445 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.67
• LOG S: -2.98
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 9