N-({7-chloro-2-[3-(hydroxymethyl)piperidin-1-yl]quinolin-3-yl}methyl)-N-(2-methoxyethyl)-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 641106
• Molecular Formular: C24H29ClN4O3S
• Molecular Mass: 489.03006
• Monoisotopic Mass: 488.16488949
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)Cl)N1CC(CO)CCC1)CCOC
• Canonical SMILES: COCCN(C(=O)c1csc(n1)C)Cc1cc2ccc(cc2nc1N1CCCC(C1)CO)Cl
• InChI: InChI=1S/C24H29ClN4O3S/c1-16-26-22(15-33-16)24(31)29(8-9-32-2)13-19-10-18-5-6-20(25)11-21(18)27-23(19)28-7-3-4-17(12-28)14-30/h5-6,10-11,15,17,30H,3-4,7-9,12-14H2,1-2H3
• InChIKey: DTKQBZKDQPZBMW-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)-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-({7-chloro-2-[3-(hydroxymethyl)piperidin-1-yl]quinolin-3-yl}methyl)-N-(2-methoxyethyl)-2-methyl-1,3-thiazole-4-carboxamide
• Synonyms: N-({7-chloro-2-[3-(hydroxymethyl)-1-piperidinyl]-3-quinolinyl}methyl)-N-(2-methoxyethyl)-2-methyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430691
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.3481998
• LogD (pH = 7.4): 3.400156
• Log P: 3.4008615
• Molar Refractivity: 131.7747 cm^3
• Polarizability: 50.934586 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.67
• LOG S: -5.53
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 7