3-benzoyl-1-(1-phenylpyrrolidin-3-yl)piperidine

• ChemBase ID: 599348
• Molecular Formular: C22H26N2O
• Molecular Mass: 334.45464
• Monoisotopic Mass: 334.20451346
• SMILES: N1(CC(N2CC(C(=O)c3ccccc3)CCC2)CC1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)C1CCCN(C1)C1CCN(C1)c1ccccc1
• InChI: InChI=1S/C22H26N2O/c25-22(18-8-3-1-4-9-18)19-10-7-14-23(16-19)21-13-15-24(17-21)20-11-5-2-6-12-20/h1-6,8-9,11-12,19,21H,7,10,13-17H2
• InChIKey: SCUUTEDYFUSFSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzoyl-1-(1-phenylpyrrolidin-3-yl)piperidine
• IUPAC Traditional name: 3-benzoyl-1-(1-phenylpyrrolidin-3-yl)piperidine
• Synonyms: phenyl[1-(1-phenyl-3-pyrrolidinyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.49475
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0257217
• LogD (pH = 7.4): 2.7390597
• Log P: 4.031393
• Molar Refractivity: 103.1173 cm^3
• Polarizability: 39.637505 Å^3
• Polar Surface Area: 23.55 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: 3.79
• LOG S: -3.87
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4