2-(4-methylphenyl)-2-{2-[1-(propan-2-yl)piperidin-4-yl]acetamido}acetic acid

• ChemBase ID: 328420
• Molecular Formular: C19H28N2O3
• Molecular Mass: 332.43722
• Monoisotopic Mass: 332.20999277
• SMILES: N1(CCC(CC(=O)NC(C(=O)O)c2ccc(cc2)C)CC1)C(C)C
• Canonical SMILES: O=C(NC(c1ccc(cc1)C)C(=O)O)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C19H28N2O3/c1-13(2)21-10-8-15(9-11-21)12-17(22)20-18(19(23)24)16-6-4-14(3)5-7-16/h4-7,13,15,18H,8-12H2,1-3H3,(H,20,22)(H,23,24)
• InChIKey: GFVWUMAFZOAOPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenyl)-2-{2-[1-(propan-2-yl)piperidin-4-yl]acetamido}acetic acid
• IUPAC Traditional name: [2-(1-isopropylpiperidin-4-yl)acetamido](4-methylphenyl)acetic acid
• Synonyms: {[(1-isopropyl-4-piperidinyl)acetyl]amino}(4-methylphenyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6835885
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.16601327
• LogD (pH = 7.4): -0.16482592
• Log P: -0.16237728
• Molar Refractivity: 94.3151 cm^3
• Polarizability: 36.703587 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.8
• LOG S: -4.01
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6