3-(3-methoxyphenoxymethyl)-1-(2-methyl-1,3-thiazole-5-carbonyl)piperidine

• ChemBase ID: 678590
• Molecular Formular: C18H22N2O3S
• Molecular Mass: 346.44388
• Monoisotopic Mass: 346.13511357
• SMILES: c1(C(=O)N2CC(COc3cc(OC)ccc3)CCC2)sc(nc1)C
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)C(=O)c1cnc(s1)C
• InChI: InChI=1S/C18H22N2O3S/c1-13-19-10-17(24-13)18(21)20-8-4-5-14(11-20)12-23-16-7-3-6-15(9-16)22-2/h3,6-7,9-10,14H,4-5,8,11-12H2,1-2H3
• InChIKey: JEJULLZEBGAKCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenoxymethyl)-1-(2-methyl-1,3-thiazole-5-carbonyl)piperidine
• IUPAC Traditional name: 3-(3-methoxyphenoxymethyl)-1-(2-methyl-1,3-thiazole-5-carbonyl)piperidine
• Synonyms: 3-[(3-methoxyphenoxy)methyl]-1-[(2-methyl-1,3-thiazol-5-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.18211
• LogD (pH = 7.4): 2.182231
• Log P: 2.1822326
• Molar Refractivity: 93.5296 cm^3
• Polarizability: 35.85291 Å^3
• Polar Surface Area: 51.66 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: 1.65
• LOG S: -3.13
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 5