2-{[1-(carbamoylmethyl)piperidin-4-yl]formamido}-2-(4-chlorophenyl)acetic acid

• ChemBase ID: 672146
• Molecular Formular: C16H20ClN3O4
• Molecular Mass: 353.8007
• Monoisotopic Mass: 353.11423382
• SMILES: N(C(=O)C1CCN(CC(=O)N)CC1)C(C(=O)O)c1ccc(cc1)Cl
• Canonical SMILES: O=C(C1CCN(CC1)CC(=O)N)NC(c1ccc(cc1)Cl)C(=O)O
• InChI: InChI=1S/C16H20ClN3O4/c17-12-3-1-10(2-4-12)14(16(23)24)19-15(22)11-5-7-20(8-6-11)9-13(18)21/h1-4,11,14H,5-9H2,(H2,18,21)(H,19,22)(H,23,24)
• InChIKey: RNTJAYDQCXHBGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(carbamoylmethyl)piperidin-4-yl]formamido}-2-(4-chlorophenyl)acetic acid
• IUPAC Traditional name: {[1-(carbamoylmethyl)piperidin-4-yl]formamido}(4-chlorophenyl)acetic acid
• Synonyms: ({[1-(2-amino-2-oxoethyl)-4-piperidinyl]carbonyl}amino)(4-chlorophenyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.465349
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.3398333
• LogD (pH = 7.4): -2.5953658
• Log P: -2.3433495
• Molar Refractivity: 88.243 cm^3
• Polarizability: 34.43403 Å^3
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.47
• LOG S: -2.18
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 6