N-({1-[(8-fluoroquinolin-2-yl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide

• ChemBase ID: 418157
• Molecular Formular: C21H22FN3OS
• Molecular Mass: 383.4822832
• Monoisotopic Mass: 383.14676156
• SMILES: n1c2c(F)cccc2ccc1CN1CC(CNC(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(c1cccs1)NCC1CCCN(C1)Cc1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C21H22FN3OS/c22-18-6-1-5-16-8-9-17(24-20(16)18)14-25-10-2-4-15(13-25)12-23-21(26)19-7-3-11-27-19/h1,3,5-9,11,15H,2,4,10,12-14H2,(H,23,26)
• InChIKey: ZTEAHCGNUIIIMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(8-fluoroquinolin-2-yl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• IUPAC Traditional name: N-({1-[(8-fluoroquinolin-2-yl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• Synonyms: N-({1-[(8-fluoro-2-quinolinyl)methyl]-3-piperidinyl}methyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.156063
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7775247
• LogD (pH = 7.4): 3.3326652
• Log P: 3.5957088
• Molar Refractivity: 105.3214 cm^3
• Polarizability: 41.37513 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.26
• LOG S: -4.76
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5