N-[3-(4-chlorophenyl)propyl]-4-hydroxy-1-methylpiperidine-4-carboxamide

• ChemBase ID: 744905
• Molecular Formular: C16H23ClN2O2
• Molecular Mass: 310.81902
• Monoisotopic Mass: 310.14480567
• SMILES: C1(C(=O)NCCCc2ccc(Cl)cc2)(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)C(=O)NCCCc1ccc(cc1)Cl
• InChI: InChI=1S/C16H23ClN2O2/c1-19-11-8-16(21,9-12-19)15(20)18-10-2-3-13-4-6-14(17)7-5-13/h4-7,21H,2-3,8-12H2,1H3,(H,18,20)
• InChIKey: VVGRUUNUIDBNRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-chlorophenyl)propyl]-4-hydroxy-1-methylpiperidine-4-carboxamide
• IUPAC Traditional name: N-[3-(4-chlorophenyl)propyl]-4-hydroxy-1-methylpiperidine-4-carboxamide
• Synonyms: N-[3-(4-chlorophenyl)propyl]-4-hydroxy-1-methylpiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.731939
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0758219
• LogD (pH = 7.4): 0.69178414
• Log P: 1.6928406
• Molar Refractivity: 85.3291 cm^3
• Polarizability: 33.236286 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.64
• LOG S: -2.87
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5