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

• ChemBase ID: 430333
• Molecular Formular: C18H25ClN2O3
• Molecular Mass: 352.8557
• Monoisotopic Mass: 352.15537035
• SMILES: N1(CCC(CC(=O)NC(C(=O)O)c2ccc(cc2)Cl)CC1)C(C)C
• Canonical SMILES: CC(N1CCC(CC1)CC(=O)NC(c1ccc(cc1)Cl)C(=O)O)C
• InChI: InChI=1S/C18H25ClN2O3/c1-12(2)21-9-7-13(8-10-21)11-16(22)20-17(18(23)24)14-3-5-15(19)6-4-14/h3-6,12-13,17H,7-11H2,1-2H3,(H,20,22)(H,23,24)
• InChIKey: ZKCXJVWBWITULS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4332218
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.07324119
• LogD (pH = 7.4): -0.07440573
• Log P: -0.07125693
• Molar Refractivity: 94.0787 cm^3
• Polarizability: 36.82534 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: 2.94
• LOG S: -4.28
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6