ethyl 3-(2-methoxyethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxylate

• ChemBase ID: 460122
• Molecular Formular: C19H30N2O3S
• Molecular Mass: 366.5181
• Monoisotopic Mass: 366.19771383
• SMILES: n1c(sc2c1CCCC2)CN1CC(C(=O)OCC)(CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1nc2c(s1)CCCC2)C(=O)OCC
• InChI: InChI=1S/C19H30N2O3S/c1-3-24-18(22)19(10-12-23-2)9-6-11-21(14-19)13-17-20-15-7-4-5-8-16(15)25-17/h3-14H2,1-2H3
• InChIKey: KZPMOKNJNLDMCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2-methoxyethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-(2-methoxyethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxylate
• Synonyms: ethyl 3-(2-methoxyethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7888831
• LogD (pH = 7.4): 2.514352
• Log P: 3.0439625
• Molar Refractivity: 99.6601 cm^3
• Polarizability: 38.951115 Å^3
• Polar Surface Area: 51.66 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: 3.55
• LOG S: -2.81
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 5