3-(cyclopropylmethyl)-1-(2-oxo-1,2-dihydroquinazoline-4-carbonyl)piperidine-3-carboxylic acid

• ChemBase ID: 844127
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: c1(C(=O)N2CC(C(=O)O)(CC3CC3)CCC2)nc(=O)[nH]c2c1cccc2
• Canonical SMILES: OC(=O)C1(CCCN(C1)C(=O)c1nc(=O)[nH]c2c1cccc2)CC1CC1
• InChI: InChI=1S/C19H21N3O4/c23-16(15-13-4-1-2-5-14(13)20-18(26)21-15)22-9-3-8-19(11-22,17(24)25)10-12-6-7-12/h1-2,4-5,12H,3,6-11H2,(H,24,25)(H,20,21,26)
• InChIKey: IOQOPMAKYROZJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopropylmethyl)-1-(2-oxo-1,2-dihydroquinazoline-4-carbonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(cyclopropylmethyl)-1-(2-oxo-1H-quinazoline-4-carbonyl)piperidine-3-carboxylic acid
• Synonyms: 3-(cyclopropylmethyl)-1-[(2-oxo-1,2-dihydroquinazolin-4-yl)carbonyl]piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9275794
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.532843
• LogD (pH = 7.4): -1.0880353
• Log P: 2.1119795
• Molar Refractivity: 95.0454 cm^3
• Polarizability: 35.76865 Å^3
• Polar Surface Area: 99.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.35
• LOG S: -2.94
• Polar Surface Area: 103.36 Å^2
• Rotatable Bonds: 4