N4-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-N1,N1-dimethylpiperidine-1,4-dicarboxamide

• ChemBase ID: 386970
• Molecular Formular: C20H31N3O4
• Molecular Mass: 377.47784
• Monoisotopic Mass: 377.23145649
• SMILES: C(=O)(N1CCC(C(=O)NCC(COc2c(cc(cc2)C)C)O)CC1)N(C)C
• Canonical SMILES: OC(COc1ccc(cc1C)C)CNC(=O)C1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C20H31N3O4/c1-14-5-6-18(15(2)11-14)27-13-17(24)12-21-19(25)16-7-9-23(10-8-16)20(26)22(3)4/h5-6,11,16-17,24H,7-10,12-13H2,1-4H3,(H,21,25)
• InChIKey: KJBVZASWDADSPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-N1,N1-dimethylpiperidine-1,4-dicarboxamide
• IUPAC Traditional name: N4-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-N1,N1-dimethylpiperidine-1,4-dicarboxamide
• Synonyms: N~4~-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-N~1~,N~1~-dimethyl-1,4-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0586405
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0612717
• LogD (pH = 7.4): 1.0612718
• Log P: 1.0612719
• Molar Refractivity: 104.4273 cm^3
• Polarizability: 40.10156 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.25
• LOG S: -4.15
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 6