1-{3-[benzyl(methyl)amino]piperidin-1-yl}-2-(propan-2-ylsulfanyl)ethan-1-one

• ChemBase ID: 502508
• Molecular Formular: C18H28N2OS
• Molecular Mass: 320.49272
• Monoisotopic Mass: 320.19223453
• SMILES: N1(C(=O)CSC(C)C)CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CC(SCC(=O)N1CCCC(C1)N(Cc1ccccc1)C)C
• InChI: InChI=1S/C18H28N2OS/c1-15(2)22-14-18(21)20-11-7-10-17(13-20)19(3)12-16-8-5-4-6-9-16/h4-6,8-9,15,17H,7,10-14H2,1-3H3
• InChIKey: KIAKBHDWYUMPPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}-2-(propan-2-ylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}-2-(isopropylsulfanyl)ethanone
• Synonyms: N-benzyl-1-[(isopropylthio)acetyl]-N-methyl-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.2495282
• LogD (pH = 7.4): 1.4426215
• Log P: 2.8051476
• Molar Refractivity: 95.8482 cm^3
• Polarizability: 37.510765 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.44
• LOG S: -4.47
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6