N-({1-[(6-chloropyridin-3-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)thiophene-2-carboxamide

• ChemBase ID: 657766
• Molecular Formular: C17H18ClN3OS
• Molecular Mass: 347.86232
• Monoisotopic Mass: 347.08591089
• SMILES: C(=O)(c1sccc1)NCC1=CCCN(C1)Cc1cnc(Cl)cc1
• Canonical SMILES: Clc1ccc(cn1)CN1CCC=C(C1)CNC(=O)c1cccs1
• InChI: InChI=1S/C17H18ClN3OS/c18-16-6-5-14(9-19-16)12-21-7-1-3-13(11-21)10-20-17(22)15-4-2-8-23-15/h2-6,8-9H,1,7,10-12H2,(H,20,22)
• InChIKey: MEUCSAQRYGEREW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(6-chloropyridin-3-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)thiophene-2-carboxamide
• IUPAC Traditional name: N-({1-[(6-chloropyridin-3-yl)methyl]-5,6-dihydro-2H-pyridin-3-yl}methyl)thiophene-2-carboxamide
• Synonyms: N-({1-[(6-chloropyridin-3-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.157932
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2799498
• LogD (pH = 7.4): 2.508008
• Log P: 2.6071546
• Molar Refractivity: 96.1329 cm^3
• Polarizability: 35.912445 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: 2.18
• LOG S: -3.6
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5