1-(azepan-1-yl)-2-[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]ethane-1,2-dione

• ChemBase ID: 499677
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: C(=O)(C(=O)N1CCCCCC1)N1CCC(c2c(cn[nH]2)Cc2ccccc2)CC1
• Canonical SMILES: O=C(C(=O)N1CCCCCC1)N1CCC(CC1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C23H30N4O2/c28-22(26-12-6-1-2-7-13-26)23(29)27-14-10-19(11-15-27)21-20(17-24-25-21)16-18-8-4-3-5-9-18/h3-5,8-9,17,19H,1-2,6-7,10-16H2,(H,24,25)
• InChIKey: TZGWTZJOBHAYEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-2-[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]ethane-1,2-dione
• IUPAC Traditional name: 1-(azepan-1-yl)-2-[4-(4-benzyl-2H-pyrazol-3-yl)piperidin-1-yl]ethane-1,2-dione
• Synonyms: 1-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl](oxo)acetyl]azepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.830124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8210957
• LogD (pH = 7.4): 2.8212154
• Log P: 2.8212168
• Molar Refractivity: 114.5775 cm^3
• Polarizability: 43.392185 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.36
• LOG S: -4.09
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4