1-{1-[(3-chlorophenyl)methyl]piperidin-4-yl}-4-(pyrrolidine-1-carbonyl)piperidine

• ChemBase ID: 351810
• Molecular Formular: C22H32ClN3O
• Molecular Mass: 389.96198
• Monoisotopic Mass: 389.22339034
• SMILES: C(=O)(N1CCCC1)C1CCN(C2CCN(Cc3cc(Cl)ccc3)CC2)CC1
• Canonical SMILES: Clc1cccc(c1)CN1CCC(CC1)N1CCC(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H32ClN3O/c23-20-5-3-4-18(16-20)17-24-12-8-21(9-13-24)25-14-6-19(7-15-25)22(27)26-10-1-2-11-26/h3-5,16,19,21H,1-2,6-15,17H2
• InChIKey: SYXPIFUYXDZSRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(3-chlorophenyl)methyl]piperidin-4-yl}-4-(pyrrolidine-1-carbonyl)piperidine
• IUPAC Traditional name: 1-{1-[(3-chlorophenyl)methyl]piperidin-4-yl}-4-(pyrrolidine-1-carbonyl)piperidine
• Synonyms: 1'-(3-chlorobenzyl)-4-(1-pyrrolidinylcarbonyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.6699301
• LogD (pH = 7.4): 0.27136147
• Log P: 2.6648111
• Molar Refractivity: 112.3951 cm^3
• Polarizability: 43.72708 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: -2.54
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4