1-(3-{[(quinolin-7-yl)carbamoyl]amino}propyl)piperidine-3-carboxamide

• ChemBase ID: 343812
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: C1(C(=O)N)CN(CCCNC(=O)Nc2cc3ncccc3cc2)CCC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)nccc2)NCCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C19H25N5O2/c20-18(25)15-5-2-10-24(13-15)11-3-9-22-19(26)23-16-7-6-14-4-1-8-21-17(14)12-16/h1,4,6-8,12,15H,2-3,5,9-11,13H2,(H2,20,25)(H2,22,23,26)
• InChIKey: QSEAKACEUHHVGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[(quinolin-7-yl)carbamoyl]amino}propyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-(3-{[(quinolin-7-yl)carbamoyl]amino}propyl)piperidine-3-carboxamide
• Synonyms: 1-(3-{[(quinolin-7-ylamino)carbonyl]amino}propyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.306655
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.5271266
• LogD (pH = 7.4): -0.9977529
• Log P: 0.7594211
• Molar Refractivity: 101.3503 cm^3
• Polarizability: 39.693817 Å^3
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.17
• LOG S: -2.79
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 6