3-[1-(6-aminopyridine-3-carbonyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase ID: 770762
• Molecular Formular: C22H29N5O2
• Molecular Mass: 395.49796
• Monoisotopic Mass: 395.23212519
• SMILES: N1(C(=O)c2cnc(cc2)N)CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C(=O)c1ccc(nc1)N
• InChI: InChI=1S/C22H29N5O2/c1-26(14-11-19-6-2-3-12-24-19)21(28)10-7-17-5-4-13-27(16-17)22(29)18-8-9-20(23)25-15-18/h2-3,6,8-9,12,15,17H,4-5,7,10-11,13-14,16H2,1H3,(H2,23,25)
• InChIKey: AOIJUBLZXCWSAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(6-aminopyridine-3-carbonyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC Traditional name: 3-[1-(6-aminopyridine-3-carbonyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• Synonyms: 3-{1-[(6-aminopyridin-3-yl)carbonyl]piperidin-3-yl}-N-methyl-N-(2-pyridin-2-ylethyl)propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 0.55
• LOG S: -1.25
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 0.84018964
• LogD (pH = 7.4): 1.0654995
• Log P: 1.0690267
• Molar Refractivity: 113.5163 cm^3
• Polarizability: 42.839203 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1