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

• ChemBase ID: 660420
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CC(Cc2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Cc1ccc(cc1)C(=O)O)CCCc1c[nH]nc1
• InChI: InChI=1S/C20H25N3O3/c24-19(5-1-3-17-12-21-22-13-17)23-10-2-4-16(14-23)11-15-6-8-18(9-7-15)20(25)26/h6-9,12-13,16H,1-5,10-11,14H2,(H,21,22)(H,25,26)
• InChIKey: KDFIFFCDWCNLEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-3-yl}methyl)benzoic acid
• IUPAC Traditional name: 4-({1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-3-yl}methyl)benzoic acid
• Synonyms: 4-({1-[4-(1H-pyrazol-4-yl)butanoyl]-3-piperidinyl}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.071854
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4515637
• LogD (pH = 7.4): -0.22275887
• Log P: 2.8960195
• Molar Refractivity: 100.4364 cm^3
• Polarizability: 37.95565 Å^3
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.11
• LOG S: -4.45
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 7