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

• ChemBase ID: 604081
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: N1(CCC(CC(=O)NC(C(=O)O)c2ccccc2)CC1)C(C)C
• Canonical SMILES: CC(N1CCC(CC1)CC(=O)NC(c1ccccc1)C(=O)O)C
• InChI: InChI=1S/C18H26N2O3/c1-13(2)20-10-8-14(9-11-20)12-16(21)19-17(18(22)23)15-6-4-3-5-7-15/h3-7,13-14,17H,8-12H2,1-2H3,(H,19,21)(H,22,23)
• InChIKey: AETSGKMAGYWFMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6091986
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6786646
• LogD (pH = 7.4): -0.6783191
• Log P: -0.67564076
• Molar Refractivity: 89.2739 cm^3
• Polarizability: 34.94028 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: 2.34
• LOG S: -3.52
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6