3-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl}-N-(2-fluorophenyl)propanamide

• ChemBase ID: 368482
• Molecular Formular: C19H22ClFN2OS
• Molecular Mass: 380.9071832
• Monoisotopic Mass: 380.11254023
• SMILES: s1c(ccc1CN1CC(CCC(=O)Nc2c(F)cccc2)CCC1)Cl
• Canonical SMILES: O=C(Nc1ccccc1F)CCC1CCCN(C1)Cc1ccc(s1)Cl
• InChI: InChI=1S/C19H22ClFN2OS/c20-18-9-8-15(25-18)13-23-11-3-4-14(12-23)7-10-19(24)22-17-6-2-1-5-16(17)21/h1-2,5-6,8-9,14H,3-4,7,10-13H2,(H,22,24)
• InChIKey: HHOVNNGBIJEGAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl}-N-(2-fluorophenyl)propanamide
• IUPAC Traditional name: 3-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl}-N-(2-fluorophenyl)propanamide
• Synonyms: 3-{1-[(5-chloro-2-thienyl)methyl]-3-piperidinyl}-N-(2-fluorophenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.974455
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5116248
• LogD (pH = 7.4): 4.2733436
• Log P: 4.958803
• Molar Refractivity: 101.43 cm^3
• Polarizability: 38.75077 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.36
• LOG S: -5.25
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6