N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-2-cyano-N-methylbenzamide

• ChemBase ID: 717186
• Molecular Formular: C23H26ClN3O
• Molecular Mass: 395.92504
• Monoisotopic Mass: 395.17644015
• SMILES: C(=O)(N(CC1CCN(CCc2ccc(Cl)cc2)CC1)C)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1C(=O)N(CC1CCN(CC1)CCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C23H26ClN3O/c1-26(23(28)22-5-3-2-4-20(22)16-25)17-19-11-14-27(15-12-19)13-10-18-6-8-21(24)9-7-18/h2-9,19H,10-15,17H2,1H3
• InChIKey: OZCVGGQCDHHROJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-2-cyano-N-methylbenzamide
• IUPAC Traditional name: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-2-cyano-N-methylbenzamide
• Synonyms: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-2-cyano-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0140271
• LogD (pH = 7.4): 2.5909808
• Log P: 4.2319202
• Molar Refractivity: 115.0929 cm^3
• Polarizability: 43.73929 Å^3
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.05
• LOG S: -4.96
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 6