1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{1-[3-(1H-pyrazol-1-yl)propyl]piperidin-3-yl}piperazine

• ChemBase ID: 762212
• Molecular Formular: C23H33N5O2
• Molecular Mass: 411.54042
• Monoisotopic Mass: 411.26342532
• SMILES: N1(C2CN(CCCn3nccc3)CCC2)CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: C1CN(CCCn2cccn2)CC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H33N5O2/c1-4-21(18-25(8-1)9-3-11-28-10-2-7-24-28)27-14-12-26(13-15-27)17-20-5-6-22-23(16-20)30-19-29-22/h2,5-7,10,16,21H,1,3-4,8-9,11-15,17-19H2
• InChIKey: JFEPOOICANOCSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.7594056
• LogD (pH = 7.4): -0.20706604
• Log P: 2.1587453
• Molar Refractivity: 129.5058 cm^3
• Polarizability: 46.17339 Å^3
• Polar Surface Area: 46.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.31
• LOG S: -0.57
• Polar Surface Area: 46.0 Å^2
• Rotatable Bonds: 7