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

• ChemBase ID: 412502
• Molecular Formular: C17H19Cl2N3O3S
• Molecular Mass: 416.32206
• Monoisotopic Mass: 415.05241784
• SMILES: S(=O)(=O)(c1c(n(nc1C)C)Cl)N1CC(C(=O)c2cc(Cl)ccc2)CCC1
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)S(=O)(=O)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C17H19Cl2N3O3S/c1-11-16(17(19)21(2)20-11)26(24,25)22-8-4-6-13(10-22)15(23)12-5-3-7-14(18)9-12/h3,5,7,9,13H,4,6,8,10H2,1-2H3
• InChIKey: XAZRQRSIUHVJCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.089851
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4921978
• LogD (pH = 7.4): 2.4922159
• Log P: 2.492216
• Molar Refractivity: 113.1599 cm^3
• Polarizability: 39.838184 Å^3
• Polar Surface Area: 72.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.52
• LOG S: -4.4
• Polar Surface Area: 72.27 Å^2
• Rotatable Bonds: 3