1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(pyridin-3-yl)propan-1-one

• ChemBase ID: 750788
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: N1(C(=O)CCc2cnccc2)CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(c(c1)C1CCN(C1)C(=O)CCc1cccnc1)OC
• InChI: InChI=1S/C20H24N2O3/c1-24-17-6-7-19(25-2)18(12-17)16-9-11-22(14-16)20(23)8-5-15-4-3-10-21-13-15/h3-4,6-7,10,12-13,16H,5,8-9,11,14H2,1-2H3
• InChIKey: WKKJTCLRONWPGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• Synonyms: 3-{3-[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]-3-oxopropyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9756199
• LogD (pH = 7.4): 2.0662093
• Log P: 2.0675316
• Molar Refractivity: 96.4593 cm^3
• Polarizability: 37.424053 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.38
• LOG S: -2.42
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 6