N3-[3-(4-hydroxyphenyl)propyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide

• ChemBase ID: 850323
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: C(=O)(N1CC(C(=O)NCCCc2ccc(cc2)O)CCC1)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)NCCCc1ccc(cc1)O
• InChI: InChI=1S/C18H27N3O3/c1-20(2)18(24)21-12-4-6-15(13-21)17(23)19-11-3-5-14-7-9-16(22)10-8-14/h7-10,15,22H,3-6,11-13H2,1-2H3,(H,19,23)
• InChIKey: LVYWJEZKXMBKCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-[3-(4-hydroxyphenyl)propyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-[3-(4-hydroxyphenyl)propyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• Synonyms: N~3~-[3-(4-hydroxyphenyl)propyl]-N~1~,N~1~-dimethylpiperidine-1,3-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.5056095
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3307167
• LogD (pH = 7.4): 1.3273872
• Log P: 1.3307596
• Molar Refractivity: 93.6257 cm^3
• Polarizability: 35.864834 Å^3
• Polar Surface Area: 72.88 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: 1.35
• LOG S: -2.2
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 5