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

• ChemBase ID: 509445
• Molecular Formular: C19H19N3OS
• Molecular Mass: 337.43866
• Monoisotopic Mass: 337.12488324
• SMILES: C(=O)(c1sccc1)NCC1=CCCN(C1)Cc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCC=C(C1)CNC(=O)c1cccs1
• InChI: InChI=1S/C19H19N3OS/c20-11-15-4-1-5-16(10-15)13-22-8-2-6-17(14-22)12-21-19(23)18-7-3-9-24-18/h1,3-7,9-10H,2,8,12-14H2,(H,21,23)
• InChIKey: UHGNPLIXRLQWLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(3-cyanophenyl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)thiophene-2-carboxamide
• IUPAC Traditional name: N-({1-[(3-cyanophenyl)methyl]-5,6-dihydro-2H-pyridin-3-yl}methyl)thiophene-2-carboxamide
• Synonyms: N-{[1-(3-cyanobenzyl)-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): 0.7233846
• LogD (pH = 7.4): 2.4137259
• Log P: 2.8567014
• Molar Refractivity: 98.1453 cm^3
• Polarizability: 36.69466 Å^3
• Polar Surface Area: 56.13 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: 2.31
• LOG S: -3.9
• Polar Surface Area: 56.13 Å^2
• Rotatable Bonds: 5