3-{4-[2-(2H-1,3-benzodioxol-5-yl)-5-fluoro-1H-1,3-benzodiazol-1-yl]piperidine-1-carbonyl}-N,N-dimethylaniline

• ChemBase ID: 831817
• Molecular Formular: C28H27FN4O3
• Molecular Mass: 486.5373832
• Monoisotopic Mass: 486.20671896
• SMILES: c1(nc2c(n1C1CCN(C(=O)c3cc(N(C)C)ccc3)CC1)ccc(c2)F)c1cc2c(OCO2)cc1
• Canonical SMILES: Fc1ccc2c(c1)nc(n2C1CCN(CC1)C(=O)c1cccc(c1)N(C)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H27FN4O3/c1-31(2)22-5-3-4-19(14-22)28(34)32-12-10-21(11-13-32)33-24-8-7-20(29)16-23(24)30-27(33)18-6-9-25-26(15-18)36-17-35-25/h3-9,14-16,21H,10-13,17H2,1-2H3
• InChIKey: MBTIKNXWDQQFHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[2-(2H-1,3-benzodioxol-5-yl)-5-fluoro-1H-1,3-benzodiazol-1-yl]piperidine-1-carbonyl}-N,N-dimethylaniline
• IUPAC Traditional name: 3-{4-[2-(2H-1,3-benzodioxol-5-yl)-5-fluoro-1,3-benzodiazol-1-yl]piperidine-1-carbonyl}-N,N-dimethylaniline
• Synonyms: 3-({4-[2-(1,3-benzodioxol-5-yl)-5-fluoro-1H-benzimidazol-1-yl]-1-piperidinyl}carbonyl)-N,N-dimethylaniline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.371825
• LogD (pH = 7.4): 4.48811
• Log P: 4.4898043
• Molar Refractivity: 145.7715 cm^3
• Polarizability: 52.745373 Å^3
• Polar Surface Area: 59.83 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: 4.42
• LOG S: -5.96
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 3