3-{1-[(2,6-difluorophenyl)methyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide

• ChemBase ID: 354614
• Molecular Formular: C22H33F2N3O
• Molecular Mass: 393.5137264
• Monoisotopic Mass: 393.25916913
• SMILES: c1(CN2CC(CCC(=O)N(C3CCN(CC3)C)C)CCC2)c(F)cccc1F
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)Cc1c(F)cccc1F)C
• InChI: InChI=1S/C22H33F2N3O/c1-25-13-10-18(11-14-25)26(2)22(28)9-8-17-5-4-12-27(15-17)16-19-20(23)6-3-7-21(19)24/h3,6-7,17-18H,4-5,8-16H2,1-2H3
• InChIKey: ZHSUUGMAQLZNQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(2,6-difluorophenyl)methyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• IUPAC Traditional name: 3-{1-[(2,6-difluorophenyl)methyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• Synonyms: 3-[1-(2,6-difluorobenzyl)-3-piperidinyl]-N-methyl-N-(1-methyl-4-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.1675153
• LogD (pH = 7.4): 1.1684698
• Log P: 2.6514966
• Molar Refractivity: 109.5812 cm^3
• Polarizability: 41.9125 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.54
• LOG S: -2.27
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 6