1-(1-carbamoylpiperidine-3-carbonyl)-4-phenylpiperidine-4-carboxylic acid

• ChemBase ID: 470524
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: C(=O)(C1CN(C(=O)N)CCC1)N1CCC(C(=O)O)(CC1)c1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)N1CCC(CC1)(C(=O)O)c1ccccc1
• InChI: InChI=1S/C19H25N3O4/c20-18(26)22-10-4-5-14(13-22)16(23)21-11-8-19(9-12-21,17(24)25)15-6-2-1-3-7-15/h1-3,6-7,14H,4-5,8-13H2,(H2,20,26)(H,24,25)
• InChIKey: UUXDBFGRURRKLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-carbamoylpiperidine-3-carbonyl)-4-phenylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(1-carbamoylpiperidine-3-carbonyl)-4-phenylpiperidine-4-carboxylic acid
• Synonyms: 1-{[1-(aminocarbonyl)-3-piperidinyl]carbonyl}-4-phenyl-4-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.282871
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5247277
• LogD (pH = 7.4): -2.25953
• Log P: 0.7158748
• Molar Refractivity: 95.7574 cm^3
• Polarizability: 36.920242 Å^3
• Polar Surface Area: 103.94 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: 0.18
• LOG S: -3.28
• Polar Surface Area: 103.94 Å^2
• Rotatable Bonds: 3