3-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one

• ChemBase ID: 768357
• Molecular Formular: C17H25ClN2O2S
• Molecular Mass: 356.9106
• Monoisotopic Mass: 356.13252673
• SMILES: s1c(ccc1CN1CC(CCC(=O)N2CCOCC2)CCC1)Cl
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCCN(C1)Cc1ccc(s1)Cl
• InChI: InChI=1S/C17H25ClN2O2S/c18-16-5-4-15(23-16)13-19-7-1-2-14(12-19)3-6-17(21)20-8-10-22-11-9-20/h4-5,14H,1-3,6-13H2
• InChIKey: BTICUUVTNWBQJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one
• IUPAC Traditional name: 3-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one
• Synonyms: 4-(3-{1-[(5-chloro-2-thienyl)methyl]-3-piperidinyl}propanoyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.35652903
• LogD (pH = 7.4): 2.118259
• Log P: 2.803708
• Molar Refractivity: 93.6264 cm^3
• Polarizability: 36.844494 Å^3
• Polar Surface Area: 32.78 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: 2.58
• LOG S: -2.21
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5