N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase ID: 353917
• Molecular Formular: C23H28N4O2
• Molecular Mass: 392.49402
• Monoisotopic Mass: 392.22122616
• SMILES: c1(N2CCC(NC(=O)c3cc(CCC(O)(C)C)ccc3)CC2)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)NC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C23H28N4O2/c1-23(2,29)11-8-17-5-3-6-18(15-17)22(28)26-20-9-13-27(14-10-20)21-19(16-24)7-4-12-25-21/h3-7,12,15,20,29H,8-11,13-14H2,1-2H3,(H,26,28)
• InChIKey: WKWSBRXPZMFVNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC Traditional name: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-3-(3-hydroxy-3-methylbutyl)benzamide
• Synonyms: N-[1-(3-cyano-2-pyridinyl)-4-piperidinyl]-3-(3-hydroxy-3-methylbutyl)benzamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 115.0898 cm^3
• Polarizability: 43.05695 Å^3
• Polar Surface Area: 89.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.94658
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8604732
• LogD (pH = 7.4): 2.8613899
• Log P: 2.8614016

供应商提供(Chembridge)

• Polar Surface Area: 89.25 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2
• Log P: 2.31
• LOG S: -4.3