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

• ChemBase ID: 492867
• Molecular Formular: C22H27N3O
• Molecular Mass: 349.46928
• Monoisotopic Mass: 349.2154125
• SMILES: C(=O)(/C=C/c1ccncc1)NC1CN(CCCc2ccccc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)CCCc1ccccc1)/C=C/c1ccncc1
• InChI: InChI=1S/C22H27N3O/c26-22(11-10-20-12-14-23-15-13-20)24-21-9-5-17-25(18-21)16-4-8-19-6-2-1-3-7-19/h1-3,6-7,10-15,21H,4-5,8-9,16-18H2,(H,24,26)/b11-10+
• InChIKey: TVJYKWVVQYAYGH-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.661799
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.10596027
• LogD (pH = 7.4): 1.9327898
• Log P: 3.2770593
• Molar Refractivity: 106.8208 cm^3
• Polarizability: 41.071117 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.59
• LOG S: -4.57
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7