(2E)-3-(3,4-dimethoxyphenyl)-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]prop-2-enamide

• ChemBase ID: 747858
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: N1(CC(NC(=O)/C=C/c2cc(c(cc2)OC)OC)CCC1)Cc1ncccc1
• Canonical SMILES: COc1cc(/C=C/C(=O)NC2CCCN(C2)Cc2ccccn2)ccc1OC
• InChI: InChI=1S/C22H27N3O3/c1-27-20-10-8-17(14-21(20)28-2)9-11-22(26)24-19-7-5-13-25(16-19)15-18-6-3-4-12-23-18/h3-4,6,8-12,14,19H,5,7,13,15-16H2,1-2H3,(H,24,26)/b11-9+
• InChIKey: BRLKAFZGBPNKQW-PKNBQFBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3,4-dimethoxyphenyl)-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]prop-2-enamide
• IUPAC Traditional name: (2E)-3-(3,4-dimethoxyphenyl)-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]prop-2-enamide
• Synonyms: (2E)-3-(3,4-dimethoxyphenyl)-N-[1-(2-pyridinylmethyl)-3-piperidinyl]acrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.263979
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9548111
• LogD (pH = 7.4): 2.2045112
• Log P: 2.309959
• Molar Refractivity: 109.869 cm^3
• Polarizability: 42.4679 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.64
• LOG S: -3.66
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5