1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

• ChemBase ID: 416744
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: n1[nH]c2c(c1CCC(=O)N1CCC(c3ncc(cc3)C)(CC1)O)CCCC2
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C21H28N4O2/c1-15-6-8-19(22-14-15)21(27)10-12-25(13-11-21)20(26)9-7-18-16-4-2-3-5-17(16)23-24-18/h6,8,14,27H,2-5,7,9-13H2,1H3,(H,23,24)
• InChIKey: QUZZMVLRKHKXIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• IUPAC Traditional name: 1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• Synonyms: 4-(5-methylpyridin-2-yl)-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.394055
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6195365
• LogD (pH = 7.4): 1.7365849
• Log P: 1.7383208
• Molar Refractivity: 105.0983 cm^3
• Polarizability: 39.907627 Å^3
• Polar Surface Area: 82.11 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: 1.97
• LOG S: -3.57
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4