4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-1-(oxane-4-carbonyl)piperidine

• ChemBase ID: 630703
• Molecular Formular: C22H31ClN2O2
• Molecular Mass: 390.94674
• Monoisotopic Mass: 390.20740592
• SMILES: N1(C(=O)C2CCOCC2)CCC(C2CN(Cc3ccc(Cl)cc3)CC2)CC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCC(C1)C1CCN(CC1)C(=O)C1CCOCC1
• InChI: InChI=1S/C22H31ClN2O2/c23-21-3-1-17(2-4-21)15-24-10-5-20(16-24)18-6-11-25(12-7-18)22(26)19-8-13-27-14-9-19/h1-4,18-20H,5-16H2
• InChIKey: QHQWROCBYFQFFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-1-(oxane-4-carbonyl)piperidine
• IUPAC Traditional name: 4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-1-(oxane-4-carbonyl)piperidine
• Synonyms: 4-[1-(4-chlorobenzyl)-3-pyrrolidinyl]-1-(tetrahydro-2H-pyran-4-ylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.29381868
• LogD (pH = 7.4): 1.2949381
• Log P: 2.912049
• Molar Refractivity: 110.1145 cm^3
• Polarizability: 42.892693 Å^3
• Polar Surface Area: 32.78 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: 2.13
• LOG S: -3.45
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4