2-{[1-(carbamoylmethyl)piperidin-4-yl]formamido}-2-(3-chloro-4-fluorophenyl)acetic acid

• ChemBase ID: 721467
• Molecular Formular: C16H19ClFN3O4
• Molecular Mass: 371.7911632
• Monoisotopic Mass: 371.104812
• SMILES: N(C(=O)C1CCN(CC(=O)N)CC1)C(c1cc(c(cc1)F)Cl)C(=O)O
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)NC(c1ccc(c(c1)Cl)F)C(=O)O
• InChI: InChI=1S/C16H19ClFN3O4/c17-11-7-10(1-2-12(11)18)14(16(24)25)20-15(23)9-3-5-21(6-4-9)8-13(19)22/h1-2,7,9,14H,3-6,8H2,(H2,19,22)(H,20,23)(H,24,25)
• InChIKey: AHEHBFSFAUNJIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(carbamoylmethyl)piperidin-4-yl]formamido}-2-(3-chloro-4-fluorophenyl)acetic acid
• IUPAC Traditional name: {[1-(carbamoylmethyl)piperidin-4-yl]formamido}(3-chloro-4-fluorophenyl)acetic acid
• Synonyms: ({[1-(2-amino-2-oxoethyl)-4-piperidinyl]carbonyl}amino)(3-chloro-4-fluorophenyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2927
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.2056773
• LogD (pH = 7.4): -2.4609246
• Log P: -2.206879
• Molar Refractivity: 88.4594 cm^3
• Polarizability: 34.233967 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: 0.63
• LOG S: -2.45
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 6