1-(2-{[(8-chloroquinolin-5-yl)carbamoyl]amino}ethyl)piperidine-3-carboxamide

• ChemBase ID: 591098
• Molecular Formular: C18H22ClN5O2
• Molecular Mass: 375.85258
• Monoisotopic Mass: 375.14620265
• SMILES: c12c(NC(=O)NCCN3CC(C(=O)N)CCC3)ccc(c1nccc2)Cl
• Canonical SMILES: O=C(Nc1ccc(c2c1cccn2)Cl)NCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C18H22ClN5O2/c19-14-5-6-15(13-4-1-7-21-16(13)14)23-18(26)22-8-10-24-9-2-3-12(11-24)17(20)25/h1,4-7,12H,2-3,8-11H2,(H2,20,25)(H2,22,23,26)
• InChIKey: LLMCMKQKBLQCNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[(8-chloroquinolin-5-yl)carbamoyl]amino}ethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-(2-{[(8-chloroquinolin-5-yl)carbamoyl]amino}ethyl)piperidine-3-carboxamide
• Synonyms: 1-[2-({[(8-chloroquinolin-5-yl)amino]carbonyl}amino)ethyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.795766
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4532447
• LogD (pH = 7.4): 0.31609064
• Log P: 1.303506
• Molar Refractivity: 101.2897 cm^3
• Polarizability: 39.749146 Å^3
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.84
• LOG S: -2.66
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 5