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

• ChemBase ID: 604535
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: N1(c2ncc(C(=O)NCCCc3ccc(cc3)OC)cc2)CC(C(=O)N)CCC1
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)c1ccc(nc1)N1CCCC(C1)C(=O)N
• InChI: InChI=1S/C22H28N4O3/c1-29-19-9-6-16(7-10-19)4-2-12-24-22(28)17-8-11-20(25-14-17)26-13-3-5-18(15-26)21(23)27/h6-11,14,18H,2-5,12-13,15H2,1H3,(H2,23,27)(H,24,28)
• InChIKey: BLYDIBXKEXIPTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.571555
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1662078
• LogD (pH = 7.4): 2.2532582
• Log P: 2.2544982
• Molar Refractivity: 113.1002 cm^3
• Polarizability: 42.574505 Å^3
• Polar Surface Area: 97.55 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: 2.69
• LOG S: -4.54
• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 7