N-({1-[(3-cyanophenyl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}methyl)thiophene-2-carboxamide

• ChemBase ID: 561758
• Molecular Formular: C19H19N3OS
• Molecular Mass: 337.43866
• Monoisotopic Mass: 337.12488324
• SMILES: C(=O)(c1sccc1)NCC1=CCN(Cc2cc(C#N)ccc2)CC1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCC(=CC1)CNC(=O)c1cccs1
• InChI: InChI=1S/C19H19N3OS/c20-12-16-3-1-4-17(11-16)14-22-8-6-15(7-9-22)13-21-19(23)18-5-2-10-24-18/h1-6,10-11H,7-9,13-14H2,(H,21,23)
• InChIKey: IEUGSAWYUNGWCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(3-cyanophenyl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}methyl)thiophene-2-carboxamide
• IUPAC Traditional name: N-({1-[(3-cyanophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl}methyl)thiophene-2-carboxamide
• Synonyms: N-{[1-(3-cyanobenzyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1586
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.60380197
• LogD (pH = 7.4): 2.3287325
• 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