3-{1-[(6-chloroquinolin-2-yl)methyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one

• ChemBase ID: 763047
• Molecular Formular: C22H28ClN3O2
• Molecular Mass: 401.92962
• Monoisotopic Mass: 401.18700483
• SMILES: n1c2c(cc(cc2)Cl)ccc1CN1CC(CCC(=O)N2CCOCC2)CCC1
• Canonical SMILES: Clc1ccc2c(c1)ccc(n2)CN1CCCC(C1)CCC(=O)N1CCOCC1
• InChI: InChI=1S/C22H28ClN3O2/c23-19-5-7-21-18(14-19)4-6-20(24-21)16-25-9-1-2-17(15-25)3-8-22(27)26-10-12-28-13-11-26/h4-7,14,17H,1-3,8-13,15-16H2
• InChIKey: MCSDFMWVNHNTDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(6-chloroquinolin-2-yl)methyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one
• IUPAC Traditional name: 3-{1-[(6-chloroquinolin-2-yl)methyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one
• Synonyms: 6-chloro-2-({3-[3-(4-morpholinyl)-3-oxopropyl]-1-piperidinyl}methyl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.54594153
• LogD (pH = 7.4): 2.3036735
• Log P: 2.9639573
• Molar Refractivity: 110.9757 cm^3
• Polarizability: 44.70939 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.84
• LOG S: -2.81
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5