N-methyl-N-[2-(4-methylphenoxy)ethyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 832137
• Molecular Formular: C23H35N3O4
• Molecular Mass: 417.5417
• Monoisotopic Mass: 417.26275662
• SMILES: C1(C(=O)N(CCOc2ccc(cc2)C)C)CN(C(=O)CC1)CCCN1CCOCC1
• Canonical SMILES: Cc1ccc(cc1)OCCN(C(=O)C1CCC(=O)N(C1)CCCN1CCOCC1)C
• InChI: InChI=1S/C23H35N3O4/c1-19-4-7-21(8-5-19)30-17-12-24(2)23(28)20-6-9-22(27)26(18-20)11-3-10-25-13-15-29-16-14-25/h4-5,7-8,20H,3,6,9-18H2,1-2H3
• InChIKey: ZPFNDHCOUHRAON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[2-(4-methylphenoxy)ethyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: N-methyl-N-[2-(4-methylphenoxy)ethyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• Synonyms: N-methyl-N-[2-(4-methylphenoxy)ethyl]-1-[3-(4-morpholinyl)propyl]-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.2888598
• LogD (pH = 7.4): 1.0058323
• Log P: 1.1252717
• Molar Refractivity: 117.0095 cm^3
• Polarizability: 45.42128 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.57
• LOG S: -0.79
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 9