{1-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(4-fluorophenyl)ethyl}[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]methylamine

• ChemBase ID: 386961
• Molecular Formular: C28H33FN4O3
• Molecular Mass: 492.5850232
• Monoisotopic Mass: 492.25366916
• SMILES: c1(c(nn(c1)C)C)CN(C(C1CCN(C(=O)c2cc3c(OCO3)cc2)CC1)Cc1ccc(F)cc1)C
• Canonical SMILES: Fc1ccc(cc1)CC(N(Cc1cn(nc1C)C)C)C1CCN(CC1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H33FN4O3/c1-19-23(17-32(3)30-19)16-31(2)25(14-20-4-7-24(29)8-5-20)21-10-12-33(13-11-21)28(34)22-6-9-26-27(15-22)36-18-35-26/h4-9,15,17,21,25H,10-14,16,18H2,1-3H3
• InChIKey: RQDSZKNUASIRCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(4-fluorophenyl)ethyl}[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]methylamine
• IUPAC Traditional name: {1-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(4-fluorophenyl)ethyl}[(1,3-dimethylpyrazol-4-yl)methyl]methylamine
• Synonyms: 1-[1-(1,3-benzodioxol-5-ylcarbonyl)-4-piperidinyl]-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(4-fluorophenyl)-N-methylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5426674
• LogD (pH = 7.4): 1.9452592
• Log P: 3.8811853
• Molar Refractivity: 148.3275 cm^3
• Polarizability: 52.101578 Å^3
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.23
• LOG S: -4.94
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 7