2-(1-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}pyrrolidin-2-yl)pyridine

• ChemBase ID: 587914
• Molecular Formular: C20H21N3OS
• Molecular Mass: 351.46524
• Monoisotopic Mass: 351.14053331
• SMILES: c1(ncc(s1)CN1C(c2ncccc2)CCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1ncc(s1)CN1CCCC1c1ccccn1
• InChI: InChI=1S/C20H21N3OS/c1-24-19-10-3-2-7-16(19)20-22-13-15(25-20)14-23-12-6-9-18(23)17-8-4-5-11-21-17/h2-5,7-8,10-11,13,18H,6,9,12,14H2,1H3
• InChIKey: FWTDAONVKRWIMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}pyrrolidin-2-yl)pyridine
• IUPAC Traditional name: 2-(1-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}pyrrolidin-2-yl)pyridine
• Synonyms: 2-(1-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-2-pyrrolidinyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9470855
• LogD (pH = 7.4): 3.5092313
• Log P: 3.779
• Molar Refractivity: 110.3778 cm^3
• Polarizability: 39.606236 Å^3
• Polar Surface Area: 38.25 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: 2.88
• LOG S: -1.91
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 5