N-[2-(3-{[methyl(thiophen-2-ylmethyl)amino]methyl}phenoxy)propyl]pyridine-4-carboxamide

• ChemBase ID: 693087
• Molecular Formular: C22H25N3O2S
• Molecular Mass: 395.5178
• Monoisotopic Mass: 395.16674806
• SMILES: C(=O)(NCC(Oc1cc(CN(Cc2sccc2)C)ccc1)C)c1ccncc1
• Canonical SMILES: CN(Cc1cccs1)Cc1cccc(c1)OC(CNC(=O)c1ccncc1)C
• InChI: InChI=1S/C22H25N3O2S/c1-17(14-24-22(26)19-8-10-23-11-9-19)27-20-6-3-5-18(13-20)15-25(2)16-21-7-4-12-28-21/h3-13,17H,14-16H2,1-2H3,(H,24,26)
• InChIKey: APTKCPBNNSFBIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-{[methyl(thiophen-2-ylmethyl)amino]methyl}phenoxy)propyl]pyridine-4-carboxamide
• IUPAC Traditional name: N-[2-(3-{[methyl(thiophen-2-ylmethyl)amino]methyl}phenoxy)propyl]pyridine-4-carboxamide
• Synonyms: N-[2-(3-{[methyl(2-thienylmethyl)amino]methyl}phenoxy)propyl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.138728
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.70243996
• LogD (pH = 7.4): 2.4736454
• Log P: 3.4692657
• Molar Refractivity: 112.8924 cm^3
• Polarizability: 43.347546 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.27
• LOG S: -4.05
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 9