N-({1-[(2-cyanophenyl)methyl]piperidin-3-yl}methyl)-3-methylfuran-2-carboxamide

• ChemBase ID: 613378
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: c1(C(=O)NCC2CN(Cc3c(C#N)cccc3)CCC2)c(cco1)C
• Canonical SMILES: N#Cc1ccccc1CN1CCCC(C1)CNC(=O)c1occc1C
• InChI: InChI=1S/C20H23N3O2/c1-15-8-10-25-19(15)20(24)22-12-16-5-4-9-23(13-16)14-18-7-3-2-6-17(18)11-21/h2-3,6-8,10,16H,4-5,9,12-14H2,1H3,(H,22,24)
• InChIKey: SXOVOJGGLUSCAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-cyanophenyl)methyl]piperidin-3-yl}methyl)-3-methylfuran-2-carboxamide
• IUPAC Traditional name: N-({1-[(2-cyanophenyl)methyl]piperidin-3-yl}methyl)-3-methylfuran-2-carboxamide
• Synonyms: N-{[1-(2-cyanobenzyl)piperidin-3-yl]methyl}-3-methyl-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.556419
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6988273
• LogD (pH = 7.4): 2.3526385
• Log P: 2.7307632
• Molar Refractivity: 97.9697 cm^3
• Polarizability: 36.90491 Å^3
• Polar Surface Area: 69.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.27
• LOG S: -3.86
• Polar Surface Area: 69.27 Å^2
• Rotatable Bonds: 5