(3S)-N,N-dimethyl-1-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]azepan-3-amine

• ChemBase ID: 641283
• Molecular Formular: C17H22F4N2O2
• Molecular Mass: 362.3623928
• Monoisotopic Mass: 362.16174083
• SMILES: C(=O)(N1C[C@@H](N(C)C)CCCC1)c1c(OC(C(F)F)(F)F)cccc1
• Canonical SMILES: CN([C@H]1CCCCN(C1)C(=O)c1ccccc1OC(C(F)F)(F)F)C
• InChI: InChI=1S/C17H22F4N2O2/c1-22(2)12-7-5-6-10-23(11-12)15(24)13-8-3-4-9-14(13)25-17(20,21)16(18)19/h3-4,8-9,12,16H,5-7,10-11H2,1-2H3/t12-/m0/s1
• InChIKey: YJSMFQYGBBXSJD-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-N,N-dimethyl-1-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]azepan-3-amine
• IUPAC Traditional name: (3S)-N,N-dimethyl-1-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]azepan-3-amine
• Synonyms: (3S)-N,N-dimethyl-1-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]azepan-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.811527
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.15640338
• LogD (pH = 7.4): 1.7502818
• Log P: 3.3568192
• Molar Refractivity: 86.3498 cm^3
• Polarizability: 32.13988 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: 2.75
• LOG S: -4.19
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5