{1-[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-2-phenylethyl}(methyl)(pyridin-4-ylmethyl)amine

• ChemBase ID: 580318
• Molecular Formular: C28H33N3O2
• Molecular Mass: 443.58052
• Monoisotopic Mass: 443.25727731
• SMILES: c1(c2OCOc2ccc1)CN1CCC(C(N(Cc2ccncc2)C)Cc2ccccc2)CC1
• Canonical SMILES: CN(C(C1CCN(CC1)Cc1cccc2c1OCO2)Cc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C28H33N3O2/c1-30(19-23-10-14-29-15-11-23)26(18-22-6-3-2-4-7-22)24-12-16-31(17-13-24)20-25-8-5-9-27-28(25)33-21-32-27/h2-11,14-15,24,26H,12-13,16-21H2,1H3
• InChIKey: ONLJLXQZTLVKPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-2-phenylethyl}(methyl)(pyridin-4-ylmethyl)amine
• IUPAC Traditional name: {1-[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-2-phenylethyl}(methyl)(pyridin-4-ylmethyl)amine
• Synonyms: 1-[1-(1,3-benzodioxol-4-ylmethyl)-4-piperidinyl]-N-methyl-2-phenyl-N-(4-pyridinylmethyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.582309
• LogD (pH = 7.4): 1.1429381
• Log P: 4.604985
• Molar Refractivity: 132.1302 cm^3
• Polarizability: 51.770405 Å^3
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.38
• LOG S: -3.02
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 8