1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(oxane-4-carbonyl)piperidin-3-yl]piperazine

• ChemBase ID: 550917
• Molecular Formular: C23H33N3O4
• Molecular Mass: 415.52582
• Monoisotopic Mass: 415.24710655
• SMILES: N1(C(=O)C2CCOCC2)CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2)C1CCOCC1
• InChI: InChI=1S/C23H33N3O4/c27-23(19-5-12-28-13-6-19)26-7-1-2-20(16-26)25-10-8-24(9-11-25)15-18-3-4-21-22(14-18)30-17-29-21/h3-4,14,19-20H,1-2,5-13,15-17H2
• InChIKey: OESNRUPOBZTCGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(oxane-4-carbonyl)piperidin-3-yl]piperazine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(oxane-4-carbonyl)piperidin-3-yl]piperazine
• Synonyms: 1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(tetrahydro-2H-pyran-4-ylcarbonyl)-3-piperidinyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.8618599
• LogD (pH = 7.4): 0.88986444
• Log P: 1.5171049
• Molar Refractivity: 114.6699 cm^3
• Polarizability: 45.029194 Å^3
• Polar Surface Area: 54.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.08
• LOG S: 0.19
• Polar Surface Area: 54.48 Å^2
• Rotatable Bonds: 4