ethyl 1-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

• ChemBase ID: 340809
• Molecular Formular: C21H27N3O3S2
• Molecular Mass: 433.58738
• Monoisotopic Mass: 433.14938374
• SMILES: C1(CN(C(=O)CSc2sc(nn2)C)CCC1)(C(=O)OCC)Cc1c(C)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CSc1nnc(s1)C)Cc1ccccc1C
• InChI: InChI=1S/C21H27N3O3S2/c1-4-27-19(26)21(12-17-9-6-5-8-15(17)2)10-7-11-24(14-21)18(25)13-28-20-23-22-16(3)29-20/h5-6,8-9H,4,7,10-14H2,1-3H3
• InChIKey: KXJBJIAUINXBQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• Synonyms: ethyl 3-(2-methylbenzyl)-1-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.747917
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3704088
• LogD (pH = 7.4): 3.3704112
• Log P: 3.3704112
• Molar Refractivity: 117.8937 cm^3
• Polarizability: 44.97611 Å^3
• Polar Surface Area: 72.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.56
• LOG S: -4.78
• Polar Surface Area: 72.39 Å^2
• Rotatable Bonds: 6