N-({1-[(3-cyanophenyl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)-N-methylfuran-2-carboxamide

• ChemBase ID: 355652
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: C(=O)(N(CC1=CCCN(C1)Cc1cc(C#N)ccc1)C)c1occc1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCC=C(C1)CN(C(=O)c1ccco1)C
• InChI: InChI=1S/C20H21N3O2/c1-22(20(24)19-8-4-10-25-19)13-18-7-3-9-23(15-18)14-17-6-2-5-16(11-17)12-21/h2,4-8,10-11H,3,9,13-15H2,1H3
• InChIKey: ZVUXRUCHRWXUFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(3-cyanophenyl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)-N-methylfuran-2-carboxamide
• IUPAC Traditional name: N-({1-[(3-cyanophenyl)methyl]-5,6-dihydro-2H-pyridin-3-yl}methyl)-N-methylfuran-2-carboxamide
• Synonyms: N-{[1-(3-cyanobenzyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}-N-methyl-2-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.06776485
• LogD (pH = 7.4): 1.7666118
• Log P: 2.2277427
• Molar Refractivity: 98.543 cm^3
• Polarizability: 36.74049 Å^3
• Polar Surface Area: 60.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.4
• LOG S: -3.1
• Polar Surface Area: 60.48 Å^2
• Rotatable Bonds: 5