3-[4-(1-carbamoylpiperidine-3-carbonyl)piperazin-1-yl]benzoic acid

• ChemBase ID: 489286
• Molecular Formular: C18H24N4O4
• Molecular Mass: 360.40756
• Monoisotopic Mass: 360.17975527
• SMILES: C(=O)(C1CN(C(=O)N)CCC1)N1CCN(c2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)N1CCN(CC1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C18H24N4O4/c19-18(26)22-6-2-4-14(12-22)16(23)21-9-7-20(8-10-21)15-5-1-3-13(11-15)17(24)25/h1,3,5,11,14H,2,4,6-10,12H2,(H2,19,26)(H,24,25)
• InChIKey: VCSGXSRRUVHHLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(1-carbamoylpiperidine-3-carbonyl)piperazin-1-yl]benzoic acid
• IUPAC Traditional name: 3-[4-(1-carbamoylpiperidine-3-carbonyl)piperazin-1-yl]benzoic acid
• Synonyms: 3-(4-{[1-(aminocarbonyl)-3-piperidinyl]carbonyl}-1-piperazinyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.7608023
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.46839038
• LogD (pH = 7.4): -2.2440438
• Log P: 0.3487686
• Molar Refractivity: 96.5843 cm^3
• Polarizability: 36.221325 Å^3
• Polar Surface Area: 107.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.49
• LOG S: -2.72
• Polar Surface Area: 107.18 Å^2
• Rotatable Bonds: 3