1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-(pyrrolidin-3-yl)piperazine

• ChemBase ID: 314998
• Molecular Formular: C16H22ClN3O2
• Molecular Mass: 323.81778
• Monoisotopic Mass: 323.14005464
• SMILES: c1(c(cc2c(c1)OCO2)Cl)CN1CCN(CC1)C1CCNC1
• Canonical SMILES: Clc1cc2OCOc2cc1CN1CCN(CC1)C1CNCC1
• InChI: InChI=1S/C16H22ClN3O2/c17-14-8-16-15(21-11-22-16)7-12(14)10-19-3-5-20(6-4-19)13-1-2-18-9-13/h7-8,13,18H,1-6,9-11H2
• InChIKey: DXZXFFOZJGWMPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-(pyrrolidin-3-yl)piperazine
• IUPAC Traditional name: 1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-(pyrrolidin-3-yl)piperazine
• Synonyms: 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-pyrrolidin-3-ylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8028471
• LogD (pH = 7.4): -1.4940675
• Log P: 1.5728388
• Molar Refractivity: 86.5135 cm^3
• Polarizability: 34.35792 Å^3
• Polar Surface Area: 36.97 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: 1.03
• LOG S: -1.43
• Polar Surface Area: 36.97 Å^2
• Rotatable Bonds: 3