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

• ChemBase ID: 692765
• Molecular Formular: C21H25N3O
• Molecular Mass: 335.4427
• Monoisotopic Mass: 335.19976244
• SMILES: C(=O)(/C=C/c1ccncc1)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)CCc1ccccc1)/C=C/c1ccncc1
• InChI: InChI=1S/C21H25N3O/c25-21(9-8-19-10-13-22-14-11-19)23-20-7-4-15-24(17-20)16-12-18-5-2-1-3-6-18/h1-3,5-6,8-11,13-14,20H,4,7,12,15-17H2,(H,23,25)/b9-8+
• InChIKey: JTDSVCFOQUOBTH-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.661583
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.19519776
• LogD (pH = 7.4): 1.6794283
• Log P: 2.8324907
• Molar Refractivity: 102.2198 cm^3
• Polarizability: 39.224724 Å^3
• Polar Surface Area: 45.23 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: 3.21
• LOG S: -4.14
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6