N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2-(methylsulfanyl)-N-(oxolan-2-ylmethyl)acetamide

• ChemBase ID: 851682
• Molecular Formular: C17H32N2O3S
• Molecular Mass: 344.51258
• Monoisotopic Mass: 344.21336389
• SMILES: N(C(=O)CSC)(CC1OCCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)CSC)CC1CCCO1
• InChI: InChI=1S/C17H32N2O3S/c1-21-11-9-18-7-5-15(6-8-18)12-19(17(20)14-23-2)13-16-4-3-10-22-16/h15-16H,3-14H2,1-2H3
• InChIKey: ZKKLAHKQBBSQQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2-(methylsulfanyl)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC Traditional name: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2-(methylsulfanyl)-N-(oxolan-2-ylmethyl)acetamide
• Synonyms: N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-2-(methylthio)-N-(tetrahydro-2-furanylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Polarizability: 37.772053 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.2161052
• LogD (pH = 7.4): -0.55138695
• Log P: 0.8896588
• Molar Refractivity: 96.3068 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 0
• Log P: 1.77
• LOG S: -1.08