5-(pyrrolidin-1-ylmethyl)-2-(3,4,5-trimethoxyphenyl)pyridine

• ChemBase ID: 439910
• Molecular Formular: C19H24N2O3
• Molecular Mass: 328.40546
• Monoisotopic Mass: 328.17869264
• SMILES: c1(c(cc(cc1OC)c1ncc(CN2CCCC2)cc1)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1ccc(cn1)CN1CCCC1
• InChI: InChI=1S/C19H24N2O3/c1-22-17-10-15(11-18(23-2)19(17)24-3)16-7-6-14(12-20-16)13-21-8-4-5-9-21/h6-7,10-12H,4-5,8-9,13H2,1-3H3
• InChIKey: OYDFCIWUMDXILC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyrrolidin-1-ylmethyl)-2-(3,4,5-trimethoxyphenyl)pyridine
• IUPAC Traditional name: 5-(pyrrolidin-1-ylmethyl)-2-(3,4,5-trimethoxyphenyl)pyridine
• Synonyms: 5-(pyrrolidin-1-ylmethyl)-2-(3,4,5-trimethoxyphenyl)pyridine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 94.1386 cm^3
• Polarizability: 37.948864 Å^3
• Polar Surface Area: 43.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.56304586
• LogD (pH = 7.4): 1.0060647
• Log P: 2.6628294

供应商提供(Chembridge)

• Polar Surface Area: 43.82 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 0
• Log P: 1.64
• LOG S: -1.99