1-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase ID: 514023
• Molecular Formular: C22H29N3O2S
• Molecular Mass: 399.54956
• Monoisotopic Mass: 399.19804818
• SMILES: n1n(c(c(c1C)CCC(=O)N1CC(C(=O)c2ccc(SC)cc2)CCC1)C)C
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C22H29N3O2S/c1-15-20(16(2)24(3)23-15)11-12-21(26)25-13-5-6-18(14-25)22(27)17-7-9-19(28-4)10-8-17/h7-10,18H,5-6,11-14H2,1-4H3
• InChIKey: UXHXXIVMSAAVIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC Traditional name: 1-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}-3-(trimethylpyrazol-4-yl)propan-1-one
• Synonyms: [4-(methylthio)phenyl]{1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.395409
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0637178
• LogD (pH = 7.4): 3.0662062
• Log P: 3.0662382
• Molar Refractivity: 127.0307 cm^3
• Polarizability: 44.00334 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.4
• LOG S: -5.45
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 5