ethyl 3-[(2-methylphenyl)methyl]-1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidine-3-carboxylate

• ChemBase ID: 425995
• Molecular Formular: C23H28N2O3S
• Molecular Mass: 412.54502
• Monoisotopic Mass: 412.18206377
• SMILES: C1(CN(C(=O)c2c(nccc2)SC)CCC1)(C(=O)OCC)Cc1c(C)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cccnc1SC)Cc1ccccc1C
• InChI: InChI=1S/C23H28N2O3S/c1-4-28-22(27)23(15-18-10-6-5-9-17(18)2)12-8-14-25(16-23)21(26)19-11-7-13-24-20(19)29-3/h5-7,9-11,13H,4,8,12,14-16H2,1-3H3
• InChIKey: PJICVWCEKPLESL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(2-methylphenyl)methyl]-1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-[(2-methylphenyl)methyl]-1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidine-3-carboxylate
• Synonyms: ethyl 3-(2-methylbenzyl)-1-{[2-(methylthio)-3-pyridinyl]carbonyl}-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6554933
• LogD (pH = 7.4): 4.6557655
• Log P: 4.655769
• Molar Refractivity: 117.8291 cm^3
• Polarizability: 45.137028 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.75
• LOG S: -4.46
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 4