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

• ChemBase ID: 538148
• Molecular Formular: C20H25FN2OS
• Molecular Mass: 360.4887032
• Monoisotopic Mass: 360.16716265
• SMILES: N1(Cc2c(F)cccc2)CC(N(C(=O)CCc2cscc2)C)CCC1
• Canonical SMILES: CN(C(=O)CCc1ccsc1)C1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C20H25FN2OS/c1-22(20(24)9-8-16-10-12-25-15-16)18-6-4-11-23(14-18)13-17-5-2-3-7-19(17)21/h2-3,5,7,10,12,15,18H,4,6,8-9,11,13-14H2,1H3
• InChIKey: URUCRFJRODHXJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8587064
• LogD (pH = 7.4): 3.4865406
• Log P: 3.8277984
• Molar Refractivity: 100.7473 cm^3
• Polarizability: 38.643856 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.12
• LOG S: -3.44
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6