N-({7-chloro-2-[3-(hydroxymethyl)piperidin-1-yl]quinolin-3-yl}methyl)-N-(2-methoxyethyl)propanamide

• ChemBase ID: 314489
• Molecular Formular: C22H30ClN3O3
• Molecular Mass: 419.9449
• Monoisotopic Mass: 419.19756952
• SMILES: c1(c(CN(C(=O)CC)CCOC)cc2c(n1)cc(cc2)Cl)N1CC(CO)CCC1
• Canonical SMILES: COCCN(C(=O)CC)Cc1cc2ccc(cc2nc1N1CCCC(C1)CO)Cl
• InChI: InChI=1S/C22H30ClN3O3/c1-3-21(28)25(9-10-29-2)14-18-11-17-6-7-19(23)12-20(17)24-22(18)26-8-4-5-16(13-26)15-27/h6-7,11-12,16,27H,3-5,8-10,13-15H2,1-2H3
• InChIKey: WESVIWCFRDQXFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-chloro-2-[3-(hydroxymethyl)piperidin-1-yl]quinolin-3-yl}methyl)-N-(2-methoxyethyl)propanamide
• IUPAC Traditional name: N-({7-chloro-2-[3-(hydroxymethyl)piperidin-1-yl]quinolin-3-yl}methyl)-N-(2-methoxyethyl)propanamide
• Synonyms: N-({7-chloro-2-[3-(hydroxymethyl)-1-piperidinyl]-3-quinolinyl}methyl)-N-(2-methoxyethyl)propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.36
• LOG S: -4.41
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 116.454 cm^3
• Polarizability: 45.667744 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.430691
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.026847
• LogD (pH = 7.4): 3.0788095
• Log P: 3.079515