1-[1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 675027
• Molecular Formular: C22H27N5O2
• Molecular Mass: 393.48208
• Monoisotopic Mass: 393.21647513
• SMILES: c1(=O)n(c2c([nH]1)cccc2)C1CCN(C(=O)c2c(n[nH]c2)C2CCCCC2)CC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N1CCC(CC1)n1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C22H27N5O2/c28-21(17-14-23-25-20(17)15-6-2-1-3-7-15)26-12-10-16(11-13-26)27-19-9-5-4-8-18(19)24-22(27)29/h4-5,8-9,14-16H,1-3,6-7,10-13H2,(H,23,25)(H,24,29)
• InChIKey: XSZOCUGFKMHONX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-[1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-3H-1,3-benzodiazol-2-one
• Synonyms: 1-{1-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-4-piperidinyl}-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Log P: 2.84734
• Molar Refractivity: 112.9846 cm^3
• Polarizability: 41.734703 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.1926155
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8472292
• LogD (pH = 7.4): 2.8472693

供应商提供(Chembridge)

• Log P: 2.6
• LOG S: -4.29
• Polar Surface Area: 86.78 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 2