N-{3-[5-(azepan-1-ylmethyl)-2-methoxyphenoxy]propyl}pyridine-4-carboxamide

• ChemBase ID: 744946
• Molecular Formular: C23H31N3O3
• Molecular Mass: 397.51054
• Monoisotopic Mass: 397.23654187
• SMILES: C(=O)(c1ccncc1)NCCCOc1c(ccc(c1)CN1CCCCCC1)OC
• Canonical SMILES: COc1ccc(cc1OCCCNC(=O)c1ccncc1)CN1CCCCCC1
• InChI: InChI=1S/C23H31N3O3/c1-28-21-8-7-19(18-26-14-4-2-3-5-15-26)17-22(21)29-16-6-11-25-23(27)20-9-12-24-13-10-20/h7-10,12-13,17H,2-6,11,14-16,18H2,1H3,(H,25,27)
• InChIKey: MGVYRUFCWNDXSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[5-(azepan-1-ylmethyl)-2-methoxyphenoxy]propyl}pyridine-4-carboxamide
• IUPAC Traditional name: N-{3-[5-(azepan-1-ylmethyl)-2-methoxyphenoxy]propyl}pyridine-4-carboxamide
• Synonyms: N-{3-[5-(1-azepanylmethyl)-2-methoxyphenoxy]propyl}isonicotinamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 115.0427 cm^3
• Polarizability: 44.261166 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 14.173518
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5231951
• LogD (pH = 7.4): 1.1275792
• Log P: 2.6125593

供应商提供(Chembridge)

• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 1
• Log P: 3.81
• LOG S: -4.16