ethyl 1-(1-benzothiophen-2-ylmethyl)-3-(2-methoxyethyl)piperidine-3-carboxylate

• ChemBase ID: 700245
• Molecular Formular: C20H27NO3S
• Molecular Mass: 361.49828
• Monoisotopic Mass: 361.17116473
• SMILES: C1(C(=O)OCC)(CN(Cc2sc3c(c2)cccc3)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1cc2c(s1)cccc2)C(=O)OCC
• InChI: InChI=1S/C20H27NO3S/c1-3-24-19(22)20(10-12-23-2)9-6-11-21(15-20)14-17-13-16-7-4-5-8-18(16)25-17/h4-5,7-8,13H,3,6,9-12,14-15H2,1-2H3
• InChIKey: CZIJONVUZHHJMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(1-benzothiophen-2-ylmethyl)-3-(2-methoxyethyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(1-benzothiophen-2-ylmethyl)-3-(2-methoxyethyl)piperidine-3-carboxylate
• Synonyms: ethyl 1-(1-benzothien-2-ylmethyl)-3-(2-methoxyethyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5412062
• LogD (pH = 7.4): 1.9783281
• Log P: 3.8618577
• Molar Refractivity: 101.2524 cm^3
• Polarizability: 40.84527 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.67
• LOG S: -3.17
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5