N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,3-dimethylthiophene-2-carboxamide

• ChemBase ID: 435205
• Molecular Formular: C21H27FN2OS
• Molecular Mass: 374.5152832
• Monoisotopic Mass: 374.18281271
• SMILES: c1(C(=O)N(CC2CN(CCc3ccc(F)cc3)CCC2)C)c(ccs1)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1sccc1C)C
• InChI: InChI=1S/C21H27FN2OS/c1-16-10-13-26-20(16)21(25)23(2)14-18-4-3-11-24(15-18)12-9-17-5-7-19(22)8-6-17/h5-8,10,13,18H,3-4,9,11-12,14-15H2,1-2H3
• InChIKey: BJVUFCBBDKQJSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,3-dimethylthiophene-2-carboxamide
• IUPAC Traditional name: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,3-dimethylthiophene-2-carboxamide
• Synonyms: N-({1-[2-(4-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N,3-dimethyl-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2044419
• LogD (pH = 7.4): 2.8180985
• Log P: 4.382341
• Molar Refractivity: 106.6152 cm^3
• Polarizability: 40.130688 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: 3.63
• LOG S: -4.48
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6