N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2,8-dimethylquinoline-4-carboxamide

• ChemBase ID: 686947
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: c1(c2c(nc(c1)C)c(ccc2)C)C(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1cc(C)nc2c1cccc2C
• InChI: InChI=1S/C20H27N3O2/c1-14-6-5-8-17-18(12-15(2)22-19(14)17)20(25)21-9-11-23-10-4-3-7-16(23)13-24/h5-6,8,12,16,24H,3-4,7,9-11,13H2,1-2H3,(H,21,25)
• InChIKey: RTTSYBSMZDVSLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2,8-dimethylquinoline-4-carboxamide
• IUPAC Traditional name: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2,8-dimethylquinoline-4-carboxamide
• Synonyms: N-{2-[2-(hydroxymethyl)-1-piperidinyl]ethyl}-2,8-dimethyl-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.876596
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.54190415
• LogD (pH = 7.4): 1.2355375
• Log P: 2.088684
• Molar Refractivity: 99.7107 cm^3
• Polarizability: 39.467564 Å^3
• Polar Surface Area: 65.46 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: 2.44
• LOG S: -3.77
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5