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

• ChemBase ID: 646120
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: C(=O)(c1cnccc1)NCC(Oc1cc(CN2CCOCC2)ccc1)C
• Canonical SMILES: CC(Oc1cccc(c1)CN1CCOCC1)CNC(=O)c1cccnc1
• InChI: InChI=1S/C20H25N3O3/c1-16(13-22-20(24)18-5-3-7-21-14-18)26-19-6-2-4-17(12-19)15-23-8-10-25-11-9-23/h2-7,12,14,16H,8-11,13,15H2,1H3,(H,22,24)
• InChIKey: IVGDVIDLPSXSIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1
• Log P: 2.16
• LOG S: -2.44

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.811682
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4506903
• LogD (pH = 7.4): 1.5454971
• Log P: 1.6134107
• Molar Refractivity: 100.4644 cm^3
• Polarizability: 38.753334 Å^3
• Polar Surface Area: 63.69 Å^2