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

• ChemBase ID: 321502
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: N1(C2CN(Cc3ccncc3)CCC2)CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: C1CN(Cc2ccncc2)CC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H30N4O2/c1-2-21(17-26(9-1)15-19-5-7-24-8-6-19)27-12-10-25(11-13-27)16-20-3-4-22-23(14-20)29-18-28-22/h3-8,14,21H,1-2,9-13,15-18H2
• InChIKey: CBWPKQRMQGJTMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(pyridin-4-ylmethyl)piperidin-3-yl]piperazine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(pyridin-4-ylmethyl)piperidin-3-yl]piperazine
• Synonyms: 1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(4-pyridinylmethyl)-3-piperidinyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.0799944
• LogD (pH = 7.4): 0.73840815
• Log P: 2.3760054
• Molar Refractivity: 114.1037 cm^3
• Polarizability: 44.86543 Å^3
• Polar Surface Area: 41.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.9
• LOG S: 0.18
• Polar Surface Area: 41.07 Å^2
• Rotatable Bonds: 5