3-{1-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 849625
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: n1n(c(c(c1C)CCC(=O)N1CC(c2cc(C(=O)O)ccc2)CCC1)C)C
• Canonical SMILES: O=C(N1CCCC(C1)c1cccc(c1)C(=O)O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H27N3O3/c1-14-19(15(2)23(3)22-14)9-10-20(25)24-11-5-8-18(13-24)16-6-4-7-17(12-16)21(26)27/h4,6-7,12,18H,5,8-11,13H2,1-3H3,(H,26,27)
• InChIKey: QGPJOGKGAXUGMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 3-{1-[3-(trimethylpyrazol-4-yl)propanoyl]piperidin-3-yl}benzoic acid
• Synonyms: 3-{1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 4.108216
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9887877
• LogD (pH = 7.4): -0.6736389
• Log P: 2.10722
• Molar Refractivity: 116.1916 cm^3
• Polarizability: 39.556976 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 3.06
• LOG S: -4.51