2-{1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidin-2-yl}pyridine

• ChemBase ID: 771218
• Molecular Formular: C19H22N2O2
• Molecular Mass: 310.39018
• Monoisotopic Mass: 310.16812795
• SMILES: N1(Cc2cc3c(cc2C)OCCO3)C(c2ncccc2)CCC1
• Canonical SMILES: Cc1cc2OCCOc2cc1CN1CCCC1c1ccccn1
• InChI: InChI=1S/C19H22N2O2/c1-14-11-18-19(23-10-9-22-18)12-15(14)13-21-8-4-6-17(21)16-5-2-3-7-20-16/h2-3,5,7,11-12,17H,4,6,8-10,13H2,1H3
• InChIKey: CGCYFADCIFUODA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidin-2-yl}pyridine
• IUPAC Traditional name: 2-{1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidin-2-yl}pyridine
• Synonyms: 2-{1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidin-2-yl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1773716
• LogD (pH = 7.4): 2.8052974
• Log P: 3.1472228
• Molar Refractivity: 89.8191 cm^3
• Polarizability: 35.09742 Å^3
• Polar Surface Area: 34.59 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: 2.26
• LOG S: -1.09
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 3