(2E)-3-(3,4-dimethoxyphenyl)-1-{3-[(3-fluorophenyl)amino]piperidin-1-yl}prop-2-en-1-one

• ChemBase ID: 381516
• Molecular Formular: C22H25FN2O3
• Molecular Mass: 384.4439032
• Monoisotopic Mass: 384.18492089
• SMILES: N1(C(=O)/C=C/c2cc(c(cc2)OC)OC)CC(Nc2cc(F)ccc2)CCC1
• Canonical SMILES: COc1cc(/C=C/C(=O)N2CCCC(C2)Nc2cccc(c2)F)ccc1OC
• InChI: InChI=1S/C22H25FN2O3/c1-27-20-10-8-16(13-21(20)28-2)9-11-22(26)25-12-4-7-19(15-25)24-18-6-3-5-17(23)14-18/h3,5-6,8-11,13-14,19,24H,4,7,12,15H2,1-2H3/b11-9+
• InChIKey: VJJFECMFIYUHHJ-PKNBQFBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3,4-dimethoxyphenyl)-1-{3-[(3-fluorophenyl)amino]piperidin-1-yl}prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(3,4-dimethoxyphenyl)-1-{3-[(3-fluorophenyl)amino]piperidin-1-yl}prop-2-en-1-one
• Synonyms: 1-[(2E)-3-(3,4-dimethoxyphenyl)-2-propenoyl]-N-(3-fluorophenyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.943417
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3353753
• LogD (pH = 7.4): 3.34381
• Log P: 3.3439188
• Molar Refractivity: 109.3123 cm^3
• Polarizability: 40.801968 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.12
• LOG S: -5.57
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4