2-{4-[3-(cyclopentylcarbamoyl)propanoyl]piperazin-1-yl}pyridine-3-carboxamide

• ChemBase ID: 462602
• Molecular Formular: C19H27N5O3
• Molecular Mass: 373.44938
• Monoisotopic Mass: 373.21138975
• SMILES: c1(c(C(=O)N)cccn1)N1CCN(C(=O)CCC(=O)NC2CCCC2)CC1
• Canonical SMILES: O=C(NC1CCCC1)CCC(=O)N1CCN(CC1)c1ncccc1C(=O)N
• InChI: InChI=1S/C19H27N5O3/c20-18(27)15-6-3-9-21-19(15)24-12-10-23(11-13-24)17(26)8-7-16(25)22-14-4-1-2-5-14/h3,6,9,14H,1-2,4-5,7-8,10-13H2,(H2,20,27)(H,22,25)
• InChIKey: SUKXQJGIWSSFLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(cyclopentylcarbamoyl)propanoyl]piperazin-1-yl}pyridine-3-carboxamide
• IUPAC Traditional name: 2-{4-[3-(cyclopentylcarbamoyl)propanoyl]piperazin-1-yl}pyridine-3-carboxamide
• Synonyms: 2-{4-[4-(cyclopentylamino)-4-oxobutanoyl]piperazin-1-yl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.733462
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.16361322
• LogD (pH = 7.4): -0.023120862
• Log P: -0.020972945
• Molar Refractivity: 102.0683 cm^3
• Polarizability: 38.35838 Å^3
• Polar Surface Area: 108.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.33
• LOG S: -2.95
• Polar Surface Area: 108.63 Å^2
• Rotatable Bonds: 6