[(4-{[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl](methyl)(2-phenylethyl)amine

• ChemBase ID: 638114
• Molecular Formular: C30H34N2O4
• Molecular Mass: 486.60196
• Monoisotopic Mass: 486.25185758
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)CC(COc2ccc(CN(CCc3ccccc3)C)cc2)CCC1
• Canonical SMILES: CN(Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1ccc2c(c1)OCO2)CCc1ccccc1
• InChI: InChI=1S/C30H34N2O4/c1-31(17-15-23-6-3-2-4-7-23)19-24-9-12-27(13-10-24)34-21-25-8-5-16-32(20-25)30(33)26-11-14-28-29(18-26)36-22-35-28/h2-4,6-7,9-14,18,25H,5,8,15-17,19-22H2,1H3
• InChIKey: WGSQUPMKYGHLKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-{[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl](methyl)(2-phenylethyl)amine
• IUPAC Traditional name: [(4-{[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl](methyl)(2-phenylethyl)amine
• Synonyms: (4-{[1-(1,3-benzodioxol-5-ylcarbonyl)-3-piperidinyl]methoxy}benzyl)methyl(2-phenylethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6566776
• LogD (pH = 7.4): 3.0414789
• Log P: 5.0033717
• Molar Refractivity: 141.3104 cm^3
• Polarizability: 54.624058 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.88
• LOG S: -5.1
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 9