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

• ChemBase ID: 680474
• Molecular Formular: C22H33N3O4
• Molecular Mass: 403.51512
• Monoisotopic Mass: 403.24710655
• SMILES: N1(C(=O)CCC(C(=O)NCCCc2c(OC)cccc2)C1)CCN1CCOCC1
• Canonical SMILES: COc1ccccc1CCCNC(=O)C1CCC(=O)N(C1)CCN1CCOCC1
• InChI: InChI=1S/C22H33N3O4/c1-28-20-7-3-2-5-18(20)6-4-10-23-22(27)19-8-9-21(26)25(17-19)12-11-24-13-15-29-16-14-24/h2-3,5,7,19H,4,6,8-17H2,1H3,(H,23,27)
• InChIKey: JIOAYGRCAIZHGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.69619
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.10434153
• LogD (pH = 7.4): 0.9495488
• Log P: 0.98419666
• Molar Refractivity: 112.0858 cm^3
• Polarizability: 43.657104 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.47
• LOG S: -1.69
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 8