4-(1-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-2-methylpropan-2-yl)morpholine

• ChemBase ID: 370822
• Molecular Formular: C21H32F2N2O
• Molecular Mass: 366.4883864
• Monoisotopic Mass: 366.24827009
• SMILES: N1(C(CN2CC(CCc3cc(c(cc3)F)F)CCC2)(C)C)CCOCC1
• Canonical SMILES: Fc1ccc(cc1F)CCC1CCCN(C1)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C21H32F2N2O/c1-21(2,25-10-12-26-13-11-25)16-24-9-3-4-18(15-24)6-5-17-7-8-19(22)20(23)14-17/h7-8,14,18H,3-6,9-13,15-16H2,1-2H3
• InChIKey: ZGJYJMDZZKLFMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-2-methylpropan-2-yl)morpholine
• IUPAC Traditional name: 4-(1-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-2-methylpropan-2-yl)morpholine
• Synonyms: 4-(2-{3-[2-(3,4-difluorophenyl)ethyl]-1-piperidinyl}-1,1-dimethylethyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.69401526
• LogD (pH = 7.4): 1.4255401
• Log P: 4.211149
• Molar Refractivity: 102.4821 cm^3
• Polarizability: 39.471016 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.26
• LOG S: -4.5
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 6