N-(3-{3-[3-(morpholin-4-yl)-3-oxopropyl]piperidine-1-carbonyl}phenyl)acetamide

• ChemBase ID: 793897
• Molecular Formular: C21H29N3O4
• Molecular Mass: 387.47266
• Monoisotopic Mass: 387.21580642
• SMILES: N1(C(=O)c2cc(NC(=O)C)ccc2)CC(CCC(=O)N2CCOCC2)CCC1
• Canonical SMILES: CC(=O)Nc1cccc(c1)C(=O)N1CCCC(C1)CCC(=O)N1CCOCC1
• InChI: InChI=1S/C21H29N3O4/c1-16(25)22-19-6-2-5-18(14-19)21(27)24-9-3-4-17(15-24)7-8-20(26)23-10-12-28-13-11-23/h2,5-6,14,17H,3-4,7-13,15H2,1H3,(H,22,25)
• InChIKey: HXIAVHFIKKHXFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{3-[3-(morpholin-4-yl)-3-oxopropyl]piperidine-1-carbonyl}phenyl)acetamide
• IUPAC Traditional name: N-(3-{3-[3-(morpholin-4-yl)-3-oxopropyl]piperidine-1-carbonyl}phenyl)acetamide
• Synonyms: N-[3-({3-[3-(4-morpholinyl)-3-oxopropyl]-1-piperidinyl}carbonyl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.988185
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.71509176
• LogD (pH = 7.4): 0.71509206
• Log P: 0.7150922
• Molar Refractivity: 107.9639 cm^3
• Polarizability: 40.613255 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.3
• LOG S: -3.12
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5