4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine

• ChemBase ID: 598764
• Molecular Formular: C21H26ClN3O2
• Molecular Mass: 387.90304
• Monoisotopic Mass: 387.17135477
• SMILES: c1(C(=O)N2CCC(C3CN(Cc4ccc(Cl)cc4)CC3)CC2)c(nco1)C
• Canonical SMILES: Clc1ccc(cc1)CN1CCC(C1)C1CCN(CC1)C(=O)c1ocnc1C
• InChI: InChI=1S/C21H26ClN3O2/c1-15-20(27-14-23-15)21(26)25-10-7-17(8-11-25)18-6-9-24(13-18)12-16-2-4-19(22)5-3-16/h2-5,14,17-18H,6-13H2,1H3
• InChIKey: JLDTZUHDQQVVSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine
• IUPAC Traditional name: 4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine
• Synonyms: 4-[1-(4-chlorobenzyl)-3-pyrrolidinyl]-1-[(4-methyl-1,3-oxazol-5-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.8673868
• LogD (pH = 7.4): 0.7213694
• Log P: 2.3384805
• Molar Refractivity: 107.2127 cm^3
• Polarizability: 40.86663 Å^3
• Polar Surface Area: 49.58 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 2.66
• LOG S: -4.14
• Polar Surface Area: 49.58 Å^2