2-{1-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]pyrrolidin-2-yl}pyridine

• ChemBase ID: 706936
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: N1(C(c2ncccc2)CCC1)C1CCN(c2cc3c(OCO3)cc2)CC1
• Canonical SMILES: C1CN(C(C1)c1ccccn1)C1CCN(CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H25N3O2/c1-2-10-22-18(4-1)19-5-3-11-24(19)16-8-12-23(13-9-16)17-6-7-20-21(14-17)26-15-25-20/h1-2,4,6-7,10,14,16,19H,3,5,8-9,11-13,15H2
• InChIKey: CBAPKOVKHXASAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]pyrrolidin-2-yl}pyridine
• IUPAC Traditional name: 2-{1-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]pyrrolidin-2-yl}pyridine
• Synonyms: 2-{1-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]pyrrolidin-2-yl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.020069182
• LogD (pH = 7.4): 1.7121792
• Log P: 2.9373555
• Molar Refractivity: 100.9244 cm^3
• Polarizability: 39.266582 Å^3
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.78
• LOG S: -1.82
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 3