1-(3-chlorophenyl)-4-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]piperazine

• ChemBase ID: 656600
• Molecular Formular: C20H25ClN4O2
• Molecular Mass: 388.8911
• Monoisotopic Mass: 388.16660374
• SMILES: c1(C(=O)N2CC(N3CCN(c4cc(Cl)ccc4)CC3)CCC2)noc(c1)C
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C1CCCN(C1)C(=O)c1noc(c1)C
• InChI: InChI=1S/C20H25ClN4O2/c1-15-12-19(22-27-15)20(26)25-7-3-6-18(14-25)24-10-8-23(9-11-24)17-5-2-4-16(21)13-17/h2,4-5,12-13,18H,3,6-11,14H2,1H3
• InChIKey: YFMHKQUBOLUZPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-4-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]piperazine
• IUPAC Traditional name: 1-(3-chlorophenyl)-4-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]piperazine
• Synonyms: 1-(3-chlorophenyl)-4-{1-[(5-methyl-3-isoxazolyl)carbonyl]-3-piperidinyl}piperazine

CALCULATED PROPERTIES

JChem

• Polarizability: 40.19035 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3053821
• LogD (pH = 7.4): 2.8186066
• Log P: 3.0476887
• Molar Refractivity: 107.7332 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 2.32
• LOG S: -3.81