N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(4-hydroxypiperidin-1-yl)acetamide

• ChemBase ID: 320941
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)CN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)CC(=O)NC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C22H30N4O2/c1-15-6-7-17(12-16(15)2)26-21-5-3-4-20(19(21)13-23-26)24-22(28)14-25-10-8-18(27)9-11-25/h6-7,12-13,18,20,27H,3-5,8-11,14H2,1-2H3,(H,24,28)
• InChIKey: YVURSXMVGZKQKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(4-hydroxypiperidin-1-yl)acetamide
• IUPAC Traditional name: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(4-hydroxypiperidin-1-yl)acetamide
• Synonyms: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(4-hydroxy-1-piperidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.05168
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5054344
• LogD (pH = 7.4): 1.8538083
• Log P: 1.9929668
• Molar Refractivity: 111.7859 cm^3
• Polarizability: 43.00235 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.19
• LOG S: -4.43
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 4