1-{3-[3-(morpholin-4-yl)-3-oxopropyl]piperidin-1-yl}-3-phenylprop-2-yn-1-one

• ChemBase ID: 783982
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: C(#Cc1ccccc1)C(=O)N1CC(CCC(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCCN(C1)C(=O)C#Cc1ccccc1
• InChI: InChI=1S/C21H26N2O3/c24-20(22-13-15-26-16-14-22)11-9-19-7-4-12-23(17-19)21(25)10-8-18-5-2-1-3-6-18/h1-3,5-6,19H,4,7,9,11-17H2
• InChIKey: ARNXKZUQWDZLNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[3-(morpholin-4-yl)-3-oxopropyl]piperidin-1-yl}-3-phenylprop-2-yn-1-one
• IUPAC Traditional name: 1-{3-[3-(morpholin-4-yl)-3-oxopropyl]piperidin-1-yl}-3-phenylprop-2-yn-1-one
• Synonyms: 4-{3-[1-(3-phenyl-2-propynoyl)-3-piperidinyl]propanoyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9987566
• LogD (pH = 7.4): 1.9987569
• Log P: 1.9987569
• Molar Refractivity: 98.235 cm^3
• Polarizability: 38.498127 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.45
• LOG S: -3.5
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5