1-{[1-(7-methoxy-4-methylquinolin-2-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 752260
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: c1(nnn(c1)CC1CN(c2nc3c(c(c2)C)ccc(c3)OC)CCC1)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)nc(cc2C)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C20H23N5O3/c1-13-8-19(21-17-9-15(28-2)5-6-16(13)17)24-7-3-4-14(10-24)11-25-12-18(20(26)27)22-23-25/h5-6,8-9,12,14H,3-4,7,10-11H2,1-2H3,(H,26,27)
• InChIKey: ZAVISBILIDDGKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(7-methoxy-4-methylquinolin-2-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-{[1-(7-methoxy-4-methylquinolin-2-yl)piperidin-3-yl]methyl}-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-{[1-(7-methoxy-4-methylquinolin-2-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0245085
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.5083276
• LogD (pH = 7.4): 1.0020062
• Log P: 1.5195878
• Molar Refractivity: 116.6106 cm^3
• Polarizability: 40.465076 Å^3
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.67
• LOG S: -3.41
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 5