1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-3-(3-methylthiophene-2-carbonyl)piperidine

• ChemBase ID: 718808
• Molecular Formular: C18H21NO2S
• Molecular Mass: 315.42984
• Monoisotopic Mass: 315.12929992
• SMILES: c1(C(=O)C2CN(C/C=C/c3occc3)CCC2)c(ccs1)C
• Canonical SMILES: O=C(c1sccc1C)C1CCCN(C1)C/C=C/c1ccco1
• InChI: InChI=1S/C18H21NO2S/c1-14-8-12-22-18(14)17(20)15-5-2-9-19(13-15)10-3-6-16-7-4-11-21-16/h3-4,6-8,11-12,15H,2,5,9-10,13H2,1H3/b6-3+
• InChIKey: PISAIEFDMSGNQC-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-3-(3-methylthiophene-2-carbonyl)piperidine
• IUPAC Traditional name: 1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-3-(3-methylthiophene-2-carbonyl)piperidine
• Synonyms: {1-[(2E)-3-(2-furyl)-2-propen-1-yl]-3-piperidinyl}(3-methyl-2-thienyl)methanone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0
• Log P: 4.09
• LOG S: -3.58

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.578791
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4163735
• LogD (pH = 7.4): 3.8272796
• Log P: 3.9943647
• Molar Refractivity: 91.2863 cm^3
• Polarizability: 34.468422 Å^3
• Polar Surface Area: 33.45 Å^2