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

• ChemBase ID: 752209
• Molecular Formular: C21H34N2O2S
• Molecular Mass: 378.57186
• Monoisotopic Mass: 378.23409934
• SMILES: C(=O)(N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC)CCSC
• Canonical SMILES: CSCCC(=O)N(CC1CCCN(C1)CCc1cccc(c1)OC)CC
• InChI: InChI=1S/C21H34N2O2S/c1-4-23(21(24)11-14-26-3)17-19-8-6-12-22(16-19)13-10-18-7-5-9-20(15-18)25-2/h5,7,9,15,19H,4,6,8,10-14,16-17H2,1-3H3
• InChIKey: PDDIXMDVYZKNJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.06909765
• LogD (pH = 7.4): 1.7064425
• Log P: 3.2164416
• Molar Refractivity: 112.0902 cm^3
• Polarizability: 43.62228 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.43
• LOG S: -3.29
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7