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

• ChemBase ID: 580628
• Molecular Formular: C23H30FN3O
• Molecular Mass: 383.5022032
• Monoisotopic Mass: 383.23729082
• SMILES: C(=O)(N(CC1CN(CCc2c(F)cccc2)CCC1)C)CCc1cnccc1
• Canonical SMILES: CN(C(=O)CCc1cccnc1)CC1CCCN(C1)CCc1ccccc1F
• InChI: InChI=1S/C23H30FN3O/c1-26(23(28)11-10-19-6-4-13-25-16-19)17-20-7-5-14-27(18-20)15-12-21-8-2-3-9-22(21)24/h2-4,6,8-9,13,16,20H,5,7,10-12,14-15,17-18H2,1H3
• InChIKey: YKLSEOANCOLFKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(pyridin-3-yl)propanamide
• IUPAC Traditional name: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(pyridin-3-yl)propanamide
• Synonyms: N-({1-[2-(2-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-3-(3-pyridinyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.08213209
• LogD (pH = 7.4): 1.8922241
• Log P: 3.1630998
• Molar Refractivity: 111.1796 cm^3
• Polarizability: 42.700375 Å^3
• Polar Surface Area: 36.44 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: 2.54
• LOG S: -3.73
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 8