4-(cyclopropylmethyl)-1-[3-(hydroxymethyl)-7-methylquinolin-2-yl]piperidine-4-carboxylic acid

• ChemBase ID: 850942
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: c1(nc2c(cc1CO)ccc(c2)C)N1CCC(C(=O)O)(CC2CC2)CC1
• Canonical SMILES: OCc1cc2ccc(cc2nc1N1CCC(CC1)(CC1CC1)C(=O)O)C
• InChI: InChI=1S/C21H26N2O3/c1-14-2-5-16-11-17(13-24)19(22-18(16)10-14)23-8-6-21(7-9-23,20(25)26)12-15-3-4-15/h2,5,10-11,15,24H,3-4,6-9,12-13H2,1H3,(H,25,26)
• InChIKey: AGHIUYCGJLGALV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclopropylmethyl)-1-[3-(hydroxymethyl)-7-methylquinolin-2-yl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(cyclopropylmethyl)-1-[3-(hydroxymethyl)-7-methylquinolin-2-yl]piperidine-4-carboxylic acid
• Synonyms: 4-(cyclopropylmethyl)-1-[3-(hydroxymethyl)-7-methylquinolin-2-yl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.282332
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.329287
• LogD (pH = 7.4): 1.021738
• Log P: 2.4090059
• Molar Refractivity: 101.4098 cm^3
• Polarizability: 39.76103 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.75
• LOG S: -2.88
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 5