3-(3-chlorobenzoyl)-1-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine

• ChemBase ID: 441025
• Molecular Formular: C18H22ClN3O3S
• Molecular Mass: 395.90358
• Monoisotopic Mass: 395.10704026
• SMILES: S(=O)(=O)(c1c(nn(c1C)C)C)N1CC(C(=O)c2cc(Cl)ccc2)CCC1
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)S(=O)(=O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C18H22ClN3O3S/c1-12-18(13(2)21(3)20-12)26(24,25)22-9-5-7-15(11-22)17(23)14-6-4-8-16(19)10-14/h4,6,8,10,15H,5,7,9,11H2,1-3H3
• InChIKey: ZGDMNRZGZWPTHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.089859
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.372589
• LogD (pH = 7.4): 2.3727205
• Log P: 2.3727221
• Molar Refractivity: 113.5037 cm^3
• Polarizability: 39.603172 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: 3.35
• LOG S: -4.06
• Polar Surface Area: 72.27 Å^2
• Rotatable Bonds: 3