3-(3-chlorobenzoyl)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidine

• ChemBase ID: 863019
• Molecular Formular: C20H26ClN3O
• Molecular Mass: 359.89294
• Monoisotopic Mass: 359.17644015
• SMILES: c1(c(n(nc1C)CC)C)CN1CC(C(=O)c2cc(Cl)ccc2)CCC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCCC(C1)C(=O)c1cccc(c1)Cl)C
• InChI: InChI=1S/C20H26ClN3O/c1-4-24-15(3)19(14(2)22-24)13-23-10-6-8-17(12-23)20(25)16-7-5-9-18(21)11-16/h5,7,9,11,17H,4,6,8,10,12-13H2,1-3H3
• InChIKey: RAXVDVGVOXBIFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorobenzoyl)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidine
• IUPAC Traditional name: 3-(3-chlorobenzoyl)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidine
• Synonyms: (3-chlorophenyl){1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 16.34463
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1998458
• LogD (pH = 7.4): 2.957842
• Log P: 3.617544
• Molar Refractivity: 114.8437 cm^3
• Polarizability: 39.45646 Å^3
• Polar Surface Area: 38.13 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 4.0
• LOG S: -4.3
• Polar Surface Area: 38.13 Å^2