3-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]-1-(morpholin-4-yl)propan-1-one

• ChemBase ID: 851240
• Molecular Formular: C18H28N2O5
• Molecular Mass: 352.42532
• Monoisotopic Mass: 352.19982201
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(CCC(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCCN(C1)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C18H28N2O5/c1-14-17(25-12-11-24-14)18(22)20-6-2-3-15(13-20)4-5-16(21)19-7-9-23-10-8-19/h15H,2-13H2,1H3
• InChIKey: WJDFDNYPPJDXPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]-1-(morpholin-4-yl)propan-1-one
• IUPAC Traditional name: 3-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]-1-(morpholin-4-yl)propan-1-one
• Synonyms: 4-(3-{1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-3-piperidinyl}propanoyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.6031015
• LogD (pH = 7.4): -0.60310054
• Log P: -0.60310054
• Molar Refractivity: 94.3757 cm^3
• Polarizability: 36.01716 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.76
• LOG S: -1.11
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 4