3-[2-(3-methoxyphenyl)ethyl]-1-(1,3-thiazol-2-yl)piperidine

• ChemBase ID: 380854
• Molecular Formular: C17H22N2OS
• Molecular Mass: 302.43438
• Monoisotopic Mass: 302.14528433
• SMILES: c1(N2CC(CCc3cc(OC)ccc3)CCC2)nccs1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)c1nccs1
• InChI: InChI=1S/C17H22N2OS/c1-20-16-6-2-4-14(12-16)7-8-15-5-3-10-19(13-15)17-18-9-11-21-17/h2,4,6,9,11-12,15H,3,5,7-8,10,13H2,1H3
• InChIKey: MROKRDDDROLQQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3-methoxyphenyl)ethyl]-1-(1,3-thiazol-2-yl)piperidine
• IUPAC Traditional name: 3-[2-(3-methoxyphenyl)ethyl]-1-(1,3-thiazol-2-yl)piperidine
• Synonyms: 3-[2-(3-methoxyphenyl)ethyl]-1-(1,3-thiazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5031486
• LogD (pH = 7.4): 4.504919
• Log P: 4.5049415
• Molar Refractivity: 87.5421 cm^3
• Polarizability: 33.428413 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.69
• LOG S: -4.56
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 5