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

• ChemBase ID: 495929
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: N1(CCN(Cc2cc3c(OCO3)cc2)CC1)C1CNCCC1
• Canonical SMILES: C1CCC(CN1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H25N3O2/c1-2-15(11-18-5-1)20-8-6-19(7-9-20)12-14-3-4-16-17(10-14)22-13-21-16/h3-4,10,15,18H,1-2,5-9,11-13H2
• InChIKey: XIAHEIBEXFALRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.5489104
• LogD (pH = 7.4): -1.2120523
• Log P: 1.4861567
• Molar Refractivity: 86.3533 cm^3
• Polarizability: 34.32601 Å^3
• Polar Surface Area: 36.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.86
• LOG S: -1.14
• Polar Surface Area: 36.97 Å^2
• Rotatable Bonds: 3