6-(4-carbamoylpiperidin-1-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase ID: 671907
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: N1(c2ncc(C(=O)NCCCc3ncccc3)cc2)CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)c1ccc(cn1)C(=O)NCCCc1ccccn1
• InChI: InChI=1S/C20H25N5O2/c21-19(26)15-8-12-25(13-9-15)18-7-6-16(14-24-18)20(27)23-11-3-5-17-4-1-2-10-22-17/h1-2,4,6-7,10,14-15H,3,5,8-9,11-13H2,(H2,21,26)(H,23,27)
• InChIKey: UXNQTCSPYDXMRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-carbamoylpiperidin-1-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-(4-carbamoylpiperidin-1-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• Synonyms: 6-[4-(aminocarbonyl)-1-piperidinyl]-N-[3-(2-pyridinyl)propyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.586855
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.77552295
• LogD (pH = 7.4): 0.9106127
• Log P: 0.9125057
• Molar Refractivity: 104.2103 cm^3
• Polarizability: 39.16079 Å^3
• Polar Surface Area: 101.21 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: 0.56
• LOG S: -4.28
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 7