N-(2H-1,3-benzodioxol-5-yl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-3-amine

• ChemBase ID: 348259
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: c1(noc2c1CCCC2)C(=O)N1CC(Nc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(c1noc2c1CCCC2)N1CCCC(C1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H23N3O4/c24-20(19-15-5-1-2-6-16(15)27-22-19)23-9-3-4-14(11-23)21-13-7-8-17-18(10-13)26-12-25-17/h7-8,10,14,21H,1-6,9,11-12H2
• InChIKey: SAWQGMZRUVUKAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-3-amine
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-3-amine
• Synonyms: N-1,3-benzodioxol-5-yl-1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.468627
• LogD (pH = 7.4): 2.5993283
• Log P: 2.6012788
• Molar Refractivity: 100.7744 cm^3
• Polarizability: 37.372528 Å^3
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.31
• LOG S: -4.59
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 3