3-(2H-1,3-benzodioxol-5-yl)-1-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}propan-1-one

• ChemBase ID: 860735
• Molecular Formular: C23H26N2O5
• Molecular Mass: 410.46294
• Monoisotopic Mass: 410.18417194
• SMILES: N1(C(=O)CCc2cc3c(OCO3)cc2)CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc2c(c1)OCCO2)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H26N2O5/c26-23(8-4-16-3-6-20-21(12-16)30-15-29-20)25-9-1-2-18(14-25)24-17-5-7-19-22(13-17)28-11-10-27-19/h3,5-7,12-13,18,24H,1-2,4,8-11,14-15H2
• InChIKey: BOFJRKDYOFXGCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-1-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]propan-1-one
• Synonyms: 1-[3-(1,3-benzodioxol-5-yl)propanoyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4002075
• LogD (pH = 7.4): 2.569746
• Log P: 2.5724018
• Molar Refractivity: 111.8005 cm^3
• Polarizability: 43.06549 Å^3
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.08
• LOG S: -4.3
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 5