1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(1-methanesulfonylpiperidin-3-yl)piperazine

• ChemBase ID: 687725
• Molecular Formular: C18H27N3O4S
• Molecular Mass: 381.48968
• Monoisotopic Mass: 381.17222736
• SMILES: S(=O)(=O)(N1CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1)C
• Canonical SMILES: CS(=O)(=O)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H27N3O4S/c1-26(22,23)21-6-2-3-16(13-21)20-9-7-19(8-10-20)12-15-4-5-17-18(11-15)25-14-24-17/h4-5,11,16H,2-3,6-10,12-14H2,1H3
• InChIKey: ABJNNZOHMMAQDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.494706
• LogD (pH = 7.4): 0.17945902
• Log P: 0.5911378
• Molar Refractivity: 99.5202 cm^3
• Polarizability: 39.977905 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.96
• LOG S: 0.39
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 3