N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-2-(propan-2-ylsulfanyl)acetamide

• ChemBase ID: 655363
• Molecular Formular: C19H30N2OS
• Molecular Mass: 334.5193
• Monoisotopic Mass: 334.20788459
• SMILES: C(=O)(N(CC1CCN(Cc2ccccc2)CC1)C)CSC(C)C
• Canonical SMILES: CC(SCC(=O)N(CC1CCN(CC1)Cc1ccccc1)C)C
• InChI: InChI=1S/C19H30N2OS/c1-16(2)23-15-19(22)20(3)13-18-9-11-21(12-10-18)14-17-7-5-4-6-8-17/h4-8,16,18H,9-15H2,1-3H3
• InChIKey: GSRNICSCIQAABU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-2-(propan-2-ylsulfanyl)acetamide
• IUPAC Traditional name: N-[(1-benzylpiperidin-4-yl)methyl]-2-(isopropylsulfanyl)-N-methylacetamide
• Synonyms: N-[(1-benzyl-4-piperidinyl)methyl]-2-(isopropylthio)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.38644364
• LogD (pH = 7.4): 1.2125803
• Log P: 2.8083456
• Molar Refractivity: 100.887 cm^3
• Polarizability: 39.3558 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.08
• LOG S: -4.27
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 7