ethyl 2-(1-{[3-(methylsulfanyl)phenyl]carbamoyl}piperidin-2-yl)acetate

• ChemBase ID: 336434
• Molecular Formular: C17H24N2O3S
• Molecular Mass: 336.44906
• Monoisotopic Mass: 336.15076364
• SMILES: C(=O)(N1C(CC(=O)OCC)CCCC1)Nc1cc(SC)ccc1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)Nc1cccc(c1)SC
• InChI: InChI=1S/C17H24N2O3S/c1-3-22-16(20)12-14-8-4-5-10-19(14)17(21)18-13-7-6-9-15(11-13)23-2/h6-7,9,11,14H,3-5,8,10,12H2,1-2H3,(H,18,21)
• InChIKey: MLLOTAZHYACEPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1-{[3-(methylsulfanyl)phenyl]carbamoyl}piperidin-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(1-{[3-(methylsulfanyl)phenyl]carbamoyl}piperidin-2-yl)acetate
• Synonyms: ethyl [1-({[3-(methylthio)phenyl]amino}carbonyl)-2-piperidinyl]acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.17277
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0808113
• LogD (pH = 7.4): 3.0808105
• Log P: 3.0808113
• Molar Refractivity: 94.2639 cm^3
• Polarizability: 36.004154 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.81
• LOG S: -4.05
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6