6-[3-(aminomethyl)piperidin-1-yl]-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide

• ChemBase ID: 727510
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: N1(c2ncc(C(=O)NCCCc3ccc(cc3)OC)cc2)CC(CN)CCC1
• Canonical SMILES: NCC1CCCN(C1)c1ccc(cn1)C(=O)NCCCc1ccc(cc1)OC
• InChI: InChI=1S/C22H30N4O2/c1-28-20-9-6-17(7-10-20)4-2-12-24-22(27)19-8-11-21(25-15-19)26-13-3-5-18(14-23)16-26/h6-11,15,18H,2-5,12-14,16,23H2,1H3,(H,24,27)
• InChIKey: JTDFYYYONSIEEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(aminomethyl)piperidin-1-yl]-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-[3-(aminomethyl)piperidin-1-yl]-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
• Synonyms: 6-[3-(aminomethyl)piperidin-1-yl]-N-[3-(4-methoxyphenyl)propyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.615508
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5551608
• LogD (pH = 7.4): 0.20813704
• Log P: 2.5457582
• Molar Refractivity: 113.1511 cm^3
• Polarizability: 42.88426 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.91
• LOG S: -4.47
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 8