4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-1-cyclobutanecarbonylpiperidine

• ChemBase ID: 693728
• Molecular Formular: C21H29ClN2O
• Molecular Mass: 360.92076
• Monoisotopic Mass: 360.19684124
• SMILES: N1(C(=O)C2CCC2)CCC(C2CN(Cc3ccc(Cl)cc3)CC2)CC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCC(C1)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C21H29ClN2O/c22-20-6-4-16(5-7-20)14-23-11-8-19(15-23)17-9-12-24(13-10-17)21(25)18-2-1-3-18/h4-7,17-19H,1-3,8-15H2
• InChIKey: YDMFYJZMVRJDJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-1-cyclobutanecarbonylpiperidine
• IUPAC Traditional name: 4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-1-cyclobutanecarbonylpiperidine
• Synonyms: 4-[1-(4-chlorobenzyl)-3-pyrrolidinyl]-1-(cyclobutylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5095407
• LogD (pH = 7.4): 2.098297
• Log P: 3.7154083
• Molar Refractivity: 103.364 cm^3
• Polarizability: 40.357525 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: -4.15
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4