4-(1H-imidazol-1-ylmethyl)-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidin-4-ol

• ChemBase ID: 745362
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: C(=O)(N1CCC(CC1)(Cn1cncc1)O)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)N1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C19H21N5O2/c25-18(16-3-1-15(2-4-16)17-5-8-21-22-17)24-10-6-19(26,7-11-24)13-23-12-9-20-14-23/h1-5,8-9,12,14,26H,6-7,10-11,13H2,(H,21,22)
• InChIKey: FCRSDOMEKZQFEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-ylmethyl)-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidin-4-ol
• IUPAC Traditional name: 4-(imidazol-1-ylmethyl)-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidin-4-ol
• Synonyms: 4-(1H-imidazol-1-ylmethyl)-1-[4-(1H-pyrazol-3-yl)benzoyl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.134086
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.22683616
• LogD (pH = 7.4): 0.6914739
• Log P: 0.75725317
• Molar Refractivity: 98.9358 cm^3
• Polarizability: 38.182003 Å^3
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.26
• LOG S: -2.85
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 4