N-({1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-3-yl}methyl)pyridine-4-carboxamide

• ChemBase ID: 372218
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: C(=O)(NCC1CN(C/C=C/c2occc2)CCC1)c1ccncc1
• Canonical SMILES: O=C(c1ccncc1)NCC1CCCN(C1)C/C=C/c1ccco1
• InChI: InChI=1S/C19H23N3O2/c23-19(17-7-9-20-10-8-17)21-14-16-4-1-11-22(15-16)12-2-5-18-6-3-13-24-18/h2-3,5-10,13,16H,1,4,11-12,14-15H2,(H,21,23)/b5-2+
• InChIKey: CJUMTCLQXLZSJY-GORDUTHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-3-yl}methyl)pyridine-4-carboxamide
• IUPAC Traditional name: N-({1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-3-yl}methyl)pyridine-4-carboxamide
• Synonyms: N-({1-[(2E)-3-(2-furyl)prop-2-en-1-yl]piperidin-3-yl}methyl)isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.170201
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5880714
• LogD (pH = 7.4): 1.1589702
• Log P: 1.7534888
• Molar Refractivity: 95.3686 cm^3
• Polarizability: 35.926735 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.2
• LOG S: -3.45
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6