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

• ChemBase ID: 497035
• Molecular Formular: C28H35FN4O2
• Molecular Mass: 478.6015032
• Monoisotopic Mass: 478.2744046
• SMILES: c1(c(nn(c1)C)C)CN(C(Cc1c(F)cccc1)C1CCN(Cc2cc3c(OCO3)cc2)CC1)C
• Canonical SMILES: Cn1cc(c(n1)C)CN(C(C1CCN(CC1)Cc1ccc2c(c1)OCO2)Cc1ccccc1F)C
• InChI: InChI=1S/C28H35FN4O2/c1-20-24(18-32(3)30-20)17-31(2)26(15-23-6-4-5-7-25(23)29)22-10-12-33(13-11-22)16-21-8-9-27-28(14-21)35-19-34-27/h4-9,14,18,22,26H,10-13,15-17,19H2,1-3H3
• InChIKey: LBKZIGUUQOPDQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.6244401
• LogD (pH = 7.4): 1.506842
• Log P: 4.5245895
• Molar Refractivity: 147.9984 cm^3
• Polarizability: 52.617565 Å^3
• Polar Surface Area: 42.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.36
• LOG S: -3.4
• Polar Surface Area: 42.76 Å^2
• Rotatable Bonds: 8