8-chloro-2-(furan-2-yl)-N-[(3R,4R)-4-hydroxypiperidin-3-yl]quinoline-4-carboxamide

• ChemBase ID: 835343
• Molecular Formular: C19H18ClN3O3
• Molecular Mass: 371.81752
• Monoisotopic Mass: 371.10366913
• SMILES: n1c2c(c(C(=O)N[C@H]3[C@@H](CCNC3)O)cc1c1occc1)cccc2Cl
• Canonical SMILES: O[C@@H]1CCNC[C@H]1NC(=O)c1cc(nc2c1cccc2Cl)c1ccco1
• InChI: InChI=1S/C19H18ClN3O3/c20-13-4-1-3-11-12(19(25)23-15-10-21-7-6-16(15)24)9-14(22-18(11)13)17-5-2-8-26-17/h1-5,8-9,15-16,21,24H,6-7,10H2,(H,23,25)/t15-,16-/m1/s1
• InChIKey: XNPFAOXRECSQKI-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-(furan-2-yl)-N-[(3R,4R)-4-hydroxypiperidin-3-yl]quinoline-4-carboxamide
• IUPAC Traditional name: 8-chloro-2-(furan-2-yl)-N-[(3R,4R)-4-hydroxypiperidin-3-yl]quinoline-4-carboxamide
• Synonyms: 8-chloro-2-(2-furyl)-N-[(3R*,4R*)-4-hydroxy-3-piperidinyl]-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.40513
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1575586
• LogD (pH = 7.4): 0.348936
• Log P: 1.8560474
• Molar Refractivity: 97.1678 cm^3
• Polarizability: 40.116 Å^3
• Polar Surface Area: 87.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.61
• LOG S: -3.29
• Polar Surface Area: 87.39 Å^2
• Rotatable Bonds: 3