3-(3-chlorobenzoyl)-1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidine

• ChemBase ID: 866043
• Molecular Formular: C17H20ClN3O
• Molecular Mass: 317.8132
• Monoisotopic Mass: 317.12948996
• SMILES: c1([nH]nc(c1)C)CN1CC(C(=O)c2cc(Cl)ccc2)CCC1
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C17H20ClN3O/c1-12-8-16(20-19-12)11-21-7-3-5-14(10-21)17(22)13-4-2-6-15(18)9-13/h2,4,6,8-9,14H,3,5,7,10-11H2,1H3,(H,19,20)
• InChIKey: OYJLFWBQJICSHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorobenzoyl)-1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidine
• IUPAC Traditional name: 3-(3-chlorobenzoyl)-1-[(5-methyl-2H-pyrazol-3-yl)methyl]piperidine
• Synonyms: (3-chlorophenyl){1-[(3-methyl-1H-pyrazol-5-yl)methyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.601243
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2214144
• LogD (pH = 7.4): 2.6703231
• Log P: 2.8574996
• Molar Refractivity: 89.6069 cm^3
• Polarizability: 34.09448 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.29
• LOG S: -3.71
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4