1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase ID: 632028
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: N1(C(=O)CN2CCCC2)CCC(c2cc3c(nc(cc3)C)cc2)(CC1)O
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1ccc2c(c1)ccc(n2)C)CN1CCCC1
• InChI: InChI=1S/C21H27N3O2/c1-16-4-5-17-14-18(6-7-19(17)22-16)21(26)8-12-24(13-9-21)20(25)15-23-10-2-3-11-23/h4-7,14,26H,2-3,8-13,15H2,1H3
• InChIKey: AUEHWJOXONOJCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-2-(pyrrolidin-1-yl)ethanone
• Synonyms: 4-(2-methylquinolin-6-yl)-1-(pyrrolidin-1-ylacetyl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.960095
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6946734
• LogD (pH = 7.4): 0.2144366
• Log P: 0.96968603
• Molar Refractivity: 101.9686 cm^3
• Polarizability: 40.865818 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.0
• LOG S: -3.48
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3