1-(4-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}benzoyl)piperidine

• ChemBase ID: 523517
• Molecular Formular: C24H30N2O
• Molecular Mass: 362.5078
• Monoisotopic Mass: 362.23581359
• SMILES: C(=O)(N1CCCCC1)c1ccc(c2cc(C(N3CCCC3)C)ccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1cccc(c1)C(N1CCCC1)C)N1CCCCC1
• InChI: InChI=1S/C24H30N2O/c1-19(25-14-5-6-15-25)22-8-7-9-23(18-22)20-10-12-21(13-11-20)24(27)26-16-3-2-4-17-26/h7-13,18-19H,2-6,14-17H2,1H3
• InChIKey: QLVVCXHRIUNMJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}benzoyl)piperidine
• IUPAC Traditional name: 1-(4-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}benzoyl)piperidine
• Synonyms: 1-{[3'-(1-pyrrolidin-1-ylethyl)biphenyl-4-yl]carbonyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0956757
• LogD (pH = 7.4): 2.1667113
• Log P: 4.532599
• Molar Refractivity: 112.7105 cm^3
• Polarizability: 44.516354 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: 3.41
• LOG S: -4.75
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4