2-[(4-{4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]phenoxy}piperidin-1-yl)methyl]pyridine

• ChemBase ID: 611377
• Molecular Formular: C25H28N4O2S
• Molecular Mass: 448.58042
• Monoisotopic Mass: 448.19329716
• SMILES: N1(C(=O)c2ccc(OC3CCN(Cc4ncccc4)CC3)cc2)C(c2nccs2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nccs1)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C25H28N4O2S/c30-25(29-14-3-5-23(29)24-27-13-17-32-24)19-6-8-21(9-7-19)31-22-10-15-28(16-11-22)18-20-4-1-2-12-26-20/h1-2,4,6-9,12-13,17,22-23H,3,5,10-11,14-16,18H2
• InChIKey: ZIVRTUIGAAMAML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-{4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]phenoxy}piperidin-1-yl)methyl]pyridine
• IUPAC Traditional name: 2-[(4-{4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]phenoxy}piperidin-1-yl)methyl]pyridine
• Synonyms: 2-{[4-(4-{[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]carbonyl}phenoxy)-1-piperidinyl]methyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.141243
• LogD (pH = 7.4): 2.6059687
• Log P: 2.802832
• Molar Refractivity: 125.2119 cm^3
• Polarizability: 48.383373 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.33
• LOG S: -4.44
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6