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

• ChemBase ID: 315465
• Molecular Formular: C22H33N3O4
• Molecular Mass: 403.51512
• Monoisotopic Mass: 403.24710655
• SMILES: C1(C(=O)N(Cc2ccccc2)CCO)CN(C(=O)CC1)CCCN1CCOCC1
• Canonical SMILES: OCCN(C(=O)C1CCC(=O)N(C1)CCCN1CCOCC1)Cc1ccccc1
• InChI: InChI=1S/C22H33N3O4/c26-14-11-25(17-19-5-2-1-3-6-19)22(28)20-7-8-21(27)24(18-20)10-4-9-23-12-15-29-16-13-23/h1-3,5-6,20,26H,4,7-18H2
• InChIKey: RJDSSPLRFNLELS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -1.4119598
• LogD (pH = 7.4): -0.1172676
• Log P: 0.0021718384
• Molar Refractivity: 112.321 cm^3
• Polarizability: 43.599945 Å^3
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 15.573557
• H Acceptors: 5
• H Donor: 1

供应商提供(Chembridge)

• Log P: 1.18
• LOG S: -0.37
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 9
• H Acceptors: 5
• H Donor: 1