1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(pyridine-3-sulfonyl)piperidin-3-yl]piperazine

• ChemBase ID: 742502
• Molecular Formular: C22H28N4O4S
• Molecular Mass: 444.54712
• Monoisotopic Mass: 444.1831264
• SMILES: S(=O)(=O)(N1CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1)c1cnccc1
• Canonical SMILES: O=S(=O)(c1cccnc1)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H28N4O4S/c27-31(28,20-4-1-7-23-14-20)26-8-2-3-19(16-26)25-11-9-24(10-12-25)15-18-5-6-21-22(13-18)30-17-29-21/h1,4-7,13-14,19H,2-3,8-12,15-17H2
• InChIKey: KNDYELZDDHBQCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(pyridine-3-sulfonyl)piperidin-3-yl]piperazine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(pyridine-3-sulfonyl)piperidin-3-yl]piperazine
• Synonyms: 1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(3-pyridinylsulfonyl)-3-piperidinyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.4682571
• LogD (pH = 7.4): 1.154022
• Log P: 1.4879916
• Molar Refractivity: 117.5123 cm^3
• Polarizability: 46.789394 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.43
• LOG S: -0.2
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 4