3-cyano-N-({1-[(dimethylcarbamoyl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}methyl)benzamide

• ChemBase ID: 820739
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: C(=O)(CN1CC=C(CNC(=O)c2cc(C#N)ccc2)CC1)N(C)C
• Canonical SMILES: N#Cc1cccc(c1)C(=O)NCC1=CCN(CC1)CC(=O)N(C)C
• InChI: InChI=1S/C18H22N4O2/c1-21(2)17(23)13-22-8-6-14(7-9-22)12-20-18(24)16-5-3-4-15(10-16)11-19/h3-6,10H,7-9,12-13H2,1-2H3,(H,20,24)
• InChIKey: WVBKYTZEIPXADC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-N-({1-[(dimethylcarbamoyl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}methyl)benzamide
• IUPAC Traditional name: 3-cyano-N-({1-[(dimethylcarbamoyl)methyl]-3,6-dihydro-2H-pyridin-4-yl}methyl)benzamide
• Synonyms: 3-cyano-N-({1-[2-(dimethylamino)-2-oxoethyl]-1,2,3,6-tetrahydropyridin-4-yl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.454153
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4096175
• LogD (pH = 7.4): 0.10650533
• Log P: 0.33773977
• Molar Refractivity: 94.343 cm^3
• Polarizability: 35.173565 Å^3
• Polar Surface Area: 76.44 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: 0.85
• LOG S: -2.58
• Polar Surface Area: 76.44 Å^2
• Rotatable Bonds: 5