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

• ChemBase ID: 551732
• Molecular Formular: C19H29FN2OS
• Molecular Mass: 352.5097632
• Monoisotopic Mass: 352.19846278
• SMILES: C(=O)(N(CC1CN(CCc2ccc(F)cc2)CCC1)C)CCSC
• Canonical SMILES: CSCCC(=O)N(CC1CCCN(C1)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C19H29FN2OS/c1-21(19(23)10-13-24-2)14-17-4-3-11-22(15-17)12-9-16-5-7-18(20)8-6-16/h5-8,17H,3-4,9-15H2,1-2H3
• InChIKey: UAYVIPFGWSIWBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.05015779
• LogD (pH = 7.4): 1.5344619
• Log P: 3.160007
• Molar Refractivity: 101.0948 cm^3
• Polarizability: 38.906654 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.13
• LOG S: -3.7
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 7