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

• ChemBase ID: 398093
• Molecular Formular: C22H34FN3O
• Molecular Mass: 375.5232632
• Monoisotopic Mass: 375.26859094
• SMILES: N1(Cc2c(F)cccc2)CC(CCC(=O)N(C2CCN(CC2)C)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C22H34FN3O/c1-24-14-11-20(12-15-24)25(2)22(27)10-9-18-6-5-13-26(16-18)17-19-7-3-4-8-21(19)23/h3-4,7-8,18,20H,5-6,9-17H2,1-2H3
• InChIKey: GUYVKPNZTQZVRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.0758739
• LogD (pH = 7.4): 0.43857443
• Log P: 2.5087948
• Molar Refractivity: 109.3648 cm^3
• Polarizability: 42.242912 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: 2.39
• LOG S: -2.07
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 6