4-{[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl}pyridine

• ChemBase ID: 693983
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: c1(c(c(OC)ccc1)OC)C1CN(Cc2ccncc2)CC1
• Canonical SMILES: COc1c(OC)cccc1C1CCN(C1)Cc1ccncc1
• InChI: InChI=1S/C18H22N2O2/c1-21-17-5-3-4-16(18(17)22-2)15-8-11-20(13-15)12-14-6-9-19-10-7-14/h3-7,9-10,15H,8,11-13H2,1-2H3
• InChIKey: VDXSSQKZBZVWCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.71871096
• LogD (pH = 7.4): 0.99875224
• Log P: 2.286202
• Molar Refractivity: 87.4778 cm^3
• Polarizability: 33.98933 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.8
• LOG S: -0.6
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 5