1-{1-[(2-chlorophenyl)methyl]piperidin-4-yl}-4-(pyrrolidine-1-carbonyl)piperidine

• ChemBase ID: 577576
• Molecular Formular: C22H32ClN3O
• Molecular Mass: 389.96198
• Monoisotopic Mass: 389.22339034
• SMILES: C(=O)(N1CCCC1)C1CCN(C2CCN(Cc3c(Cl)cccc3)CC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)C1CCN(CC1)Cc1ccccc1Cl
• InChI: InChI=1S/C22H32ClN3O/c23-21-6-2-1-5-19(21)17-24-13-9-20(10-14-24)25-15-7-18(8-16-25)22(27)26-11-3-4-12-26/h1-2,5-6,18,20H,3-4,7-17H2
• InChIKey: RSQMXZVDLFPILB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2-chlorophenyl)methyl]piperidin-4-yl}-4-(pyrrolidine-1-carbonyl)piperidine
• IUPAC Traditional name: 1-{1-[(2-chlorophenyl)methyl]piperidin-4-yl}-4-(pyrrolidine-1-carbonyl)piperidine
• Synonyms: 1'-(2-chlorobenzyl)-4-(1-pyrrolidinylcarbonyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.6465583
• LogD (pH = 7.4): 0.29453698
• Log P: 2.6648111
• Molar Refractivity: 112.3951 cm^3
• Polarizability: 43.731087 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.95
• LOG S: -2.2
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4