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

• ChemBase ID: 534938
• Molecular Formular: C22H34FN3O
• Molecular Mass: 375.5232632
• Monoisotopic Mass: 375.26859094
• SMILES: C(=O)(N(CC1CN(Cc2c(F)cccc2)CCC1)CCN(C)C)C=C(C)C
• Canonical SMILES: CN(CCN(C(=O)C=C(C)C)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C22H34FN3O/c1-18(2)14-22(27)26(13-12-24(3)4)16-19-8-7-11-25(15-19)17-20-9-5-6-10-21(20)23/h5-6,9-10,14,19H,7-8,11-13,15-17H2,1-4H3
• InChIKey: MZCUISOPMXSSIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.1815553
• LogD (pH = 7.4): 1.3449779
• Log P: 3.2181363
• Molar Refractivity: 111.8809 cm^3
• Polarizability: 42.73214 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.21
• LOG S: -2.33
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 7