1-(2H-1,3-benzodioxole-5-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine

• ChemBase ID: 589913
• Molecular Formular: C21H22N2O5
• Molecular Mass: 382.40978
• Monoisotopic Mass: 382.15287181
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H22N2O5/c24-21(14-3-5-18-19(10-14)28-13-27-18)23-7-1-2-16(12-23)22-15-4-6-17-20(11-15)26-9-8-25-17/h3-6,10-11,16,22H,1-2,7-9,12-13H2
• InChIKey: RPOQFGZWZXFBEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxole-5-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxole-5-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine
• Synonyms: 1-(1,3-benzodioxol-5-ylcarbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9744415
• LogD (pH = 7.4): 2.1449926
• Log P: 2.147668
• Molar Refractivity: 103.1481 cm^3
• Polarizability: 39.182766 Å^3
• Polar Surface Area: 69.26 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: 2.86
• LOG S: -3.86
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 3