ethyl 1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-benzylpiperidine-4-carboxylate

• ChemBase ID: 555516
• Molecular Formular: C22H25N3O2S
• Molecular Mass: 395.5178
• Monoisotopic Mass: 395.16674806
• SMILES: c12c(nsn1)ccc(c2)CN1CCC(C(=O)OCC)(Cc2ccccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccc2c(c1)nsn2)Cc1ccccc1
• InChI: InChI=1S/C22H25N3O2S/c1-2-27-21(26)22(15-17-6-4-3-5-7-17)10-12-25(13-11-22)16-18-8-9-19-20(14-18)24-28-23-19/h3-9,14H,2,10-13,15-16H2,1H3
• InChIKey: NDVJEKCWSIZBPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-benzylpiperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-benzylpiperidine-4-carboxylate
• Synonyms: ethyl 1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-benzyl-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7299135
• LogD (pH = 7.4): 4.3863134
• Log P: 4.7684712
• Molar Refractivity: 112.1797 cm^3
• Polarizability: 44.364178 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.48
• LOG S: -3.35
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 5