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

• ChemBase ID: 320288
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: N1(c2ncc(C(=O)NCCCc3ccc(cc3)OC)cc2)CCC(CC1)N
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)c1ccc(nc1)N1CCC(CC1)N
• InChI: InChI=1S/C21H28N4O2/c1-27-19-7-4-16(5-8-19)3-2-12-23-21(26)17-6-9-20(24-15-17)25-13-10-18(22)11-14-25/h4-9,15,18H,2-3,10-14,22H2,1H3,(H,23,26)
• InChIKey: SWBJHCBVBNAUBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6159115
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0653176
• LogD (pH = 7.4): -0.44290417
• Log P: 2.0436006
• Molar Refractivity: 108.4319 cm^3
• Polarizability: 41.042114 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.57
• LOG S: -4.08
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 7