(2S)-N-[2-chloro-5-(piperidine-1-carbonyl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide

• ChemBase ID: 538748
• Molecular Formular: C18H24ClN3O3
• Molecular Mass: 365.85446
• Monoisotopic Mass: 365.15061932
• SMILES: C(=O)(N1[C@H](CO)CCC1)Nc1cc(C(=O)N2CCCCC2)ccc1Cl
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)Nc1cc(ccc1Cl)C(=O)N1CCCCC1
• InChI: InChI=1S/C18H24ClN3O3/c19-15-7-6-13(17(24)21-8-2-1-3-9-21)11-16(15)20-18(25)22-10-4-5-14(22)12-23/h6-7,11,14,23H,1-5,8-10,12H2,(H,20,25)/t14-/m0/s1
• InChIKey: SYMFDZGTOXRMOJ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[2-chloro-5-(piperidine-1-carbonyl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (2S)-N-[2-chloro-5-(piperidine-1-carbonyl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
• Synonyms: (2S)-N-[2-chloro-5-(piperidin-1-ylcarbonyl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.885277
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8526282
• LogD (pH = 7.4): 1.852615
• Log P: 1.8526286
• Molar Refractivity: 98.7132 cm^3
• Polarizability: 36.85741 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.55
• LOG S: -2.34
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 3