1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{1-[3-(methylsulfanyl)propyl]piperidin-3-yl}piperazine

• ChemBase ID: 670300
• Molecular Formular: C21H33N3O2S
• Molecular Mass: 391.57062
• Monoisotopic Mass: 391.22934831
• SMILES: N1(C2CN(CCCSC)CCC2)CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: CSCCCN1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H33N3O2S/c1-27-13-3-8-22-7-2-4-19(16-22)24-11-9-23(10-12-24)15-18-5-6-20-21(14-18)26-17-25-20/h5-6,14,19H,2-4,7-13,15-17H2,1H3
• InChIKey: NFGRMVWNQIAAHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{1-[3-(methylsulfanyl)propyl]piperidin-3-yl}piperazine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{1-[3-(methylsulfanyl)propyl]piperidin-3-yl}piperazine
• Synonyms: 1-(1,3-benzodioxol-5-ylmethyl)-4-{1-[3-(methylthio)propyl]-3-piperidinyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.0462549
• LogD (pH = 7.4): 0.4641781
• Log P: 2.877441
• Molar Refractivity: 113.4853 cm^3
• Polarizability: 44.756954 Å^3
• Polar Surface Area: 28.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.11
• LOG S: -0.73
• Polar Surface Area: 28.18 Å^2
• Rotatable Bonds: 6