1-[2-(4,4-difluoropiperidine-1-carbonyl)morpholin-4-yl]-2-(thiophen-3-yl)ethan-1-one

• ChemBase ID: 378615
• Molecular Formular: C16H20F2N2O3S
• Molecular Mass: 358.4034064
• Monoisotopic Mass: 358.11626995
• SMILES: C1(C(=O)N2CCC(CC2)(F)F)CN(C(=O)Cc2cscc2)CCO1
• Canonical SMILES: O=C(N1CCOC(C1)C(=O)N1CCC(CC1)(F)F)Cc1cscc1
• InChI: InChI=1S/C16H20F2N2O3S/c17-16(18)2-4-19(5-3-16)15(22)13-10-20(6-7-23-13)14(21)9-12-1-8-24-11-12/h1,8,11,13H,2-7,9-10H2
• InChIKey: VCNDSLUPQZJPOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4,4-difluoropiperidine-1-carbonyl)morpholin-4-yl]-2-(thiophen-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[2-(4,4-difluoropiperidine-1-carbonyl)morpholin-4-yl]-2-(thiophen-3-yl)ethanone
• Synonyms: 2-[(4,4-difluoro-1-piperidinyl)carbonyl]-4-(3-thienylacetyl)morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.635118
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2134182
• LogD (pH = 7.4): 1.2134182
• Log P: 1.2134182
• Molar Refractivity: 84.2096 cm^3
• Polarizability: 32.382793 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.23
• LOG S: -2.86
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3