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

• ChemBase ID: 770310
• Molecular Formular: C20H25N3O2S
• Molecular Mass: 371.4964
• Monoisotopic Mass: 371.16674806
• SMILES: C(=O)(c1cnccc1)NCC(Oc1cc(CN2CCSCC2)ccc1)C
• Canonical SMILES: CC(Oc1cccc(c1)CN1CCSCC1)CNC(=O)c1cccnc1
• InChI: InChI=1S/C20H25N3O2S/c1-16(13-22-20(24)18-5-3-7-21-14-18)25-19-6-2-4-17(12-19)15-23-8-10-26-11-9-23/h2-7,12,14,16H,8-11,13,15H2,1H3,(H,22,24)
• InChIKey: NIGUQLXLJVOGNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[3-(thiomorpholin-4-ylmethyl)phenoxy]propyl}pyridine-3-carboxamide
• IUPAC Traditional name: N-{2-[3-(thiomorpholin-4-ylmethyl)phenoxy]propyl}pyridine-3-carboxamide
• Synonyms: N-{2-[3-(4-thiomorpholinylmethyl)phenoxy]propyl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.811683
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.11354645
• LogD (pH = 7.4): 1.6278698
• Log P: 2.19307
• Molar Refractivity: 106.75 cm^3
• Polarizability: 41.121952 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.89
• LOG S: -3.73
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7