N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 753457
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: C(=O)(N(C1CN(CCc2ccccc2)CCC1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)OCO2)C1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C22H26N2O3/c1-23(22(25)18-9-10-20-21(14-18)27-16-26-20)19-8-5-12-24(15-19)13-11-17-6-3-2-4-7-17/h2-4,6-7,9-10,14,19H,5,8,11-13,15-16H2,1H3
• InChIKey: OUJRIFXHVZSHMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-methyl-N-[1-(2-phenylethyl)-3-piperidinyl]-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5244428
• LogD (pH = 7.4): 2.2773154
• Log P: 3.3918152
• Molar Refractivity: 105.2946 cm^3
• Polarizability: 40.669388 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.59
• LOG S: -2.9
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5