3-[4-(2-cyanophenyl)piperazine-1-carbonyl]piperidine-1-carboxamide

• ChemBase ID: 839430
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: C(=O)(C1CN(C(=O)N)CCC1)N1CCN(c2c(C#N)cccc2)CC1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1)C(=O)C1CCCN(C1)C(=O)N
• InChI: InChI=1S/C18H23N5O2/c19-12-14-4-1-2-6-16(14)21-8-10-22(11-9-21)17(24)15-5-3-7-23(13-15)18(20)25/h1-2,4,6,15H,3,5,7-11,13H2,(H2,20,25)
• InChIKey: GYJAQDQYWKMZON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-cyanophenyl)piperazine-1-carbonyl]piperidine-1-carboxamide
• IUPAC Traditional name: 3-[4-(2-cyanophenyl)piperazine-1-carbonyl]piperidine-1-carboxamide
• Synonyms: 3-{[4-(2-cyanophenyl)-1-piperazinyl]carbonyl}-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.766898
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5472783
• LogD (pH = 7.4): 0.5472818
• Log P: 0.54728186
• Molar Refractivity: 95.0497 cm^3
• Polarizability: 35.676636 Å^3
• Polar Surface Area: 93.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.63
• LOG S: -2.73
• Polar Surface Area: 93.67 Å^2
• Rotatable Bonds: 2