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

• ChemBase ID: 372401
• Molecular Formular: C17H20ClN3O3S
• Molecular Mass: 381.877
• Monoisotopic Mass: 381.0913902
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N1CC(C(=O)c2cc(Cl)ccc2)CCC1
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)S(=O)(=O)c1c(C)n[nH]c1C
• InChI: InChI=1S/C17H20ClN3O3S/c1-11-17(12(2)20-19-11)25(23,24)21-8-4-6-14(10-21)16(22)13-5-3-7-15(18)9-13/h3,5,7,9,14H,4,6,8,10H2,1-2H3,(H,19,20)
• InChIKey: GONFGHAAGOGDIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.984502
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2488635
• LogD (pH = 7.4): 2.2489333
• Log P: 2.249046
• Molar Refractivity: 98.2877 cm^3
• Polarizability: 37.849663 Å^3
• Polar Surface Area: 83.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.35
• LOG S: -4.13
• Polar Surface Area: 83.13 Å^2
• Rotatable Bonds: 3