N4-[(1S)-1-carbamoyl-2-(4-hydroxyphenyl)ethyl]-N1,N1-dimethylpiperidine-1,4-dicarboxamide

• ChemBase ID: 715868
• Molecular Formular: C18H26N4O4
• Molecular Mass: 362.42344
• Monoisotopic Mass: 362.19540533
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)N)Cc2ccc(cc2)O)CC1)N(C)C
• Canonical SMILES: CN(C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O)C
• InChI: InChI=1S/C18H26N4O4/c1-21(2)18(26)22-9-7-13(8-10-22)17(25)20-15(16(19)24)11-12-3-5-14(23)6-4-12/h3-6,13,15,23H,7-11H2,1-2H3,(H2,19,24)(H,20,25)/t15-/m0/s1
• InChIKey: ZVBNOTCNPIWYAH-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(1S)-1-carbamoyl-2-(4-hydroxyphenyl)ethyl]-N1,N1-dimethylpiperidine-1,4-dicarboxamide
• IUPAC Traditional name: N4-[(1S)-1-carbamoyl-2-(4-hydroxyphenyl)ethyl]-N1,N1-dimethylpiperidine-1,4-dicarboxamide
• Synonyms: N~4~-[(1S)-2-amino-1-(4-hydroxybenzyl)-2-oxoethyl]-N~1~,N~1~-dimethylpiperidine-1,4-dicarboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.503571
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.38676253
• LogD (pH = 7.4): -0.39010745
• Log P: -0.38671952
• Molar Refractivity: 96.8308 cm^3
• Polarizability: 37.118706 Å^3
• Polar Surface Area: 115.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.07
• LOG S: -2.63
• Polar Surface Area: 115.97 Å^2
• Rotatable Bonds: 5