2-[3-(2-phenylethyl)piperidine-1-carbonyl]benzonitrile

• ChemBase ID: 688133
• Molecular Formular: C21H22N2O
• Molecular Mass: 318.41218
• Monoisotopic Mass: 318.17321333
• SMILES: C(=O)(N1CC(CCc2ccccc2)CCC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCCC(C1)CCc1ccccc1
• InChI: InChI=1S/C21H22N2O/c22-15-19-10-4-5-11-20(19)21(24)23-14-6-9-18(16-23)13-12-17-7-2-1-3-8-17/h1-5,7-8,10-11,18H,6,9,12-14,16H2
• InChIKey: IESVDQJREGDEGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-phenylethyl)piperidine-1-carbonyl]benzonitrile
• IUPAC Traditional name: 2-[3-(2-phenylethyl)piperidine-1-carbonyl]benzonitrile
• Synonyms: 2-{[3-(2-phenylethyl)-1-piperidinyl]carbonyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3656144
• LogD (pH = 7.4): 4.365615
• Log P: 4.365615
• Molar Refractivity: 96.562 cm^3
• Polarizability: 36.687763 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.11
• LOG S: -4.44
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 4