1-[(2E)-3-(pyridin-2-yl)prop-2-enoyl]-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide

• ChemBase ID: 415740
• Molecular Formular: C25H24N4O3
• Molecular Mass: 428.48306
• Monoisotopic Mass: 428.18484065
• SMILES: N1(C(=O)/C=C/c2ncccc2)CC(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)/C=C/c1ccccn1)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C25H24N4O3/c30-24(13-12-20-8-3-4-15-27-20)29-16-6-7-19(18-29)25(31)28-22-10-1-2-11-23(22)32-21-9-5-14-26-17-21/h1-5,8-15,17,19H,6-7,16,18H2,(H,28,31)/b13-12+
• InChIKey: VSOQWTWHHARJSQ-OUKQBFOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-(pyridin-2-yl)prop-2-enoyl]-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[(2E)-3-(pyridin-2-yl)prop-2-enoyl]-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• Synonyms: N-[2-(3-pyridinyloxy)phenyl]-1-[(2E)-3-(2-pyridinyl)-2-propenoyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.217163
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.654274
• LogD (pH = 7.4): 2.737291
• Log P: 2.7384193
• Molar Refractivity: 122.6606 cm^3
• Polarizability: 46.53811 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.16
• LOG S: -5.92
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 6