1-(cyclopropylmethyl)-3-hydroxy-3-{[methyl(quinolin-4-ylmethyl)amino]methyl}piperidin-2-one

• ChemBase ID: 502415
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: C1(C(=O)N(CC2CC2)CCC1)(CN(Cc1c2c(ncc1)cccc2)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CC1CC1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C21H27N3O2/c1-23(14-17-9-11-22-19-6-3-2-5-18(17)19)15-21(26)10-4-12-24(20(21)25)13-16-7-8-16/h2-3,5-6,9,11,16,26H,4,7-8,10,12-15H2,1H3
• InChIKey: IACNDYODOJSVQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-3-hydroxy-3-{[methyl(quinolin-4-ylmethyl)amino]methyl}piperidin-2-one
• IUPAC Traditional name: 1-(cyclopropylmethyl)-3-hydroxy-3-{[methyl(quinolin-4-ylmethyl)amino]methyl}piperidin-2-one
• Synonyms: 1-(cyclopropylmethyl)-3-hydroxy-3-{[methyl(4-quinolinylmethyl)amino]methyl}-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.44563
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2521541
• LogD (pH = 7.4): 0.31835604
• Log P: 1.974877
• Molar Refractivity: 101.7075 cm^3
• Polarizability: 40.949406 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.73
• LOG S: -2.37
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 6