2-[1-(1-cyclobutanecarbonylpiperidin-4-yl)-N-methylformamido]-2-(pyridin-3-yl)acetic acid

• ChemBase ID: 386912
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: N(C(=O)C1CCN(C(=O)C2CCC2)CC1)(C(C(=O)O)c1cnccc1)C
• Canonical SMILES: O=C(N(C(c1cccnc1)C(=O)O)C)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C19H25N3O4/c1-21(16(19(25)26)15-6-3-9-20-12-15)17(23)14-7-10-22(11-8-14)18(24)13-4-2-5-13/h3,6,9,12-14,16H,2,4-5,7-8,10-11H2,1H3,(H,25,26)
• InChIKey: PDQMESQPZNQQNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(1-cyclobutanecarbonylpiperidin-4-yl)-N-methylformamido]-2-(pyridin-3-yl)acetic acid
• IUPAC Traditional name: [1-(1-cyclobutanecarbonylpiperidin-4-yl)-N-methylformamido](pyridin-3-yl)acetic acid
• Synonyms: [{[1-(cyclobutylcarbonyl)-4-piperidinyl]carbonyl}(methyl)amino](3-pyridinyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3309085
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2050953
• LogD (pH = 7.4): -2.7037694
• Log P: -0.49944785
• Molar Refractivity: 94.5426 cm^3
• Polarizability: 36.731827 Å^3
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.45
• LOG S: -0.91
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 5