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

• ChemBase ID: 469366
• Molecular Formular: C23H28N2O3
• Molecular Mass: 380.48002
• Monoisotopic Mass: 380.20999277
• SMILES: C(=O)(N(C1CN(CCCc2ccccc2)CCC1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)OCO2)C1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C23H28N2O3/c1-24(23(26)19-11-12-21-22(15-19)28-17-27-21)20-10-6-14-25(16-20)13-5-9-18-7-3-2-4-8-18/h2-4,7-8,11-12,15,20H,5-6,9-10,13-14,16-17H2,1H3
• InChIKey: MPQFZMNZEVZXJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8134157
• LogD (pH = 7.4): 2.5197632
• Log P: 3.8363838
• Molar Refractivity: 109.8956 cm^3
• Polarizability: 42.512398 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.97
• LOG S: -3.37
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6