N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(methylsulfanyl)acetamide

• ChemBase ID: 512998
• Molecular Formular: C19H30N2O2S
• Molecular Mass: 350.5187
• Monoisotopic Mass: 350.20279921
• SMILES: C(=O)(N(CC1CN(CCc2ccc(cc2)OC)CCC1)C)CSC
• Canonical SMILES: CSCC(=O)N(CC1CCCN(C1)CCc1ccc(cc1)OC)C
• InChI: InChI=1S/C19H30N2O2S/c1-20(19(22)15-24-3)13-17-5-4-11-21(14-17)12-10-16-6-8-18(23-2)9-7-16/h6-9,17H,4-5,10-15H2,1-3H3
• InChIKey: LDZPAIMCAWVJTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(methylsulfanyl)acetamide
• IUPAC Traditional name: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(methylsulfanyl)acetamide
• Synonyms: N-({1-[2-(4-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-2-(methylthio)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.84903497
• LogD (pH = 7.4): 0.6750585
• Log P: 2.415065
• Molar Refractivity: 102.7406 cm^3
• Polarizability: 39.93757 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.59
• LOG S: -2.57
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6