N-({1-[(6-chloroquinolin-2-yl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide

• ChemBase ID: 325753
• Molecular Formular: C21H22ClN3OS
• Molecular Mass: 399.93688
• Monoisotopic Mass: 399.11721102
• SMILES: n1c2c(cc(cc2)Cl)ccc1CN1CC(CNC(=O)c2sccc2)CCC1
• Canonical SMILES: Clc1ccc2c(c1)ccc(n2)CN1CCCC(C1)CNC(=O)c1cccs1
• InChI: InChI=1S/C21H22ClN3OS/c22-17-6-8-19-16(11-17)5-7-18(24-19)14-25-9-1-3-15(13-25)12-23-21(26)20-4-2-10-27-20/h2,4-8,10-11,15H,1,3,9,12-14H2,(H,23,26)
• InChIKey: UVQLGNKEHWNWTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(6-chloroquinolin-2-yl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• IUPAC Traditional name: N-({1-[(6-chloroquinolin-2-yl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• Synonyms: N-({1-[(6-chloro-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): 1.8652177
• LogD (pH = 7.4): 3.573627
• Log P: 4.0570517
• Molar Refractivity: 109.9098 cm^3
• Polarizability: 43.580357 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: 3.83
• LOG S: -5.35
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5