N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-8-chloroquinoline-2-carboxamide

• ChemBase ID: 757578
• Molecular Formular: C18H21ClN4O2
• Molecular Mass: 360.83794
• Monoisotopic Mass: 360.13530361
• SMILES: n1c2c(Cl)cccc2ccc1C(=O)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C18H21ClN4O2/c19-14-5-1-3-12-6-7-15(22-16(12)14)18(25)21-8-10-23-9-2-4-13(11-23)17(20)24/h1,3,5-7,13H,2,4,8-11H2,(H2,20,24)(H,21,25)
• InChIKey: KCTICDDRHULGGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-8-chloroquinoline-2-carboxamide
• IUPAC Traditional name: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-8-chloroquinoline-2-carboxamide
• Synonyms: N-{2-[3-(aminocarbonyl)piperidin-1-yl]ethyl}-8-chloroquinoline-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.902941
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.90904844
• LogD (pH = 7.4): 0.8620715
• Log P: 1.6358318
• Molar Refractivity: 96.4564 cm^3
• Polarizability: 38.411194 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.34
• LOG S: -3.43
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5