methyl 5-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}-5-oxopentanoate

• ChemBase ID: 480322
• Molecular Formular: C23H33N3O5
• Molecular Mass: 431.52522
• Monoisotopic Mass: 431.24202117
• SMILES: N1(C(=O)CCCC(=O)OC)CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H33N3O5/c1-29-23(28)6-2-5-22(27)26-9-3-4-19(16-26)25-12-10-24(11-13-25)15-18-7-8-20-21(14-18)31-17-30-20/h7-8,14,19H,2-6,9-13,15-17H2,1H3
• InChIKey: FHHJKXFNNBVMEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}-5-oxopentanoate
• IUPAC Traditional name: methyl 5-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}-5-oxopentanoate
• Synonyms: methyl 5-{3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-1-piperidinyl}-5-oxopentanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.9182695
• LogD (pH = 7.4): 0.84132636
• Log P: 1.5114245
• Molar Refractivity: 116.1826 cm^3
• Polarizability: 45.845524 Å^3
• Polar Surface Area: 71.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.48
• LOG S: -0.65
• Polar Surface Area: 71.55 Å^2
• Rotatable Bonds: 7