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

• ChemBase ID: 858629
• Molecular Formular: C17H21ClN2O3
• Molecular Mass: 336.81324
• Monoisotopic Mass: 336.12407022
• SMILES: N1(C(=O)CN(Cc2c(cc3c(c2)OCO3)Cl)CC1)C1CCCC1
• Canonical SMILES: O=C1CN(CCN1C1CCCC1)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C17H21ClN2O3/c18-14-8-16-15(22-11-23-16)7-12(14)9-19-5-6-20(17(21)10-19)13-3-1-2-4-13/h7-8,13H,1-6,9-11H2
• InChIKey: HWYJLCPVTODXBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3398445
• LogD (pH = 7.4): 2.4420192
• Log P: 2.4434905
• Molar Refractivity: 87.3168 cm^3
• Polarizability: 34.38488 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.92
• LOG S: -4.15
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3