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

• ChemBase ID: 613980
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: N1(C(CN(c2ncc(C(=O)NCCCc3ncccc3)cc2)CC1)C)C(C)C
• Canonical SMILES: CC(N1CCN(CC1C)c1ccc(cn1)C(=O)NCCCc1ccccn1)C
• InChI: InChI=1S/C22H31N5O/c1-17(2)27-14-13-26(16-18(27)3)21-10-9-19(15-25-21)22(28)24-12-6-8-20-7-4-5-11-23-20/h4-5,7,9-11,15,17-18H,6,8,12-14,16H2,1-3H3,(H,24,28)
• InChIKey: WCGHVKMAWHXFRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-methyl-4-(propan-2-yl)piperazin-1-yl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-(4-isopropyl-3-methylpiperazin-1-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• Synonyms: 6-(4-isopropyl-3-methyl-1-piperazinyl)-N-[3-(2-pyridinyl)propyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.610657
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.033499688
• LogD (pH = 7.4): 1.7917433
• Log P: 2.6834152
• Molar Refractivity: 113.6425 cm^3
• Polarizability: 43.152702 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.38
• LOG S: -5.12
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6