1-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propan-1-one

• ChemBase ID: 425789
• Molecular Formular: C24H34N4O
• Molecular Mass: 394.55296
• Monoisotopic Mass: 394.27326173
• SMILES: n1[nH]c(c2c1CCCC2)CCC(=O)N1CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(cc1)C(C)C)CCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C24H34N4O/c1-17(2)18-9-11-19(12-10-18)25-20-6-5-15-28(16-20)24(29)14-13-23-21-7-3-4-8-22(21)26-27-23/h9-12,17,20,25H,3-8,13-16H2,1-2H3,(H,26,27)
• InChIKey: SONHMZWPNLXPBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propan-1-one
• IUPAC Traditional name: 1-{3-[(4-isopropylphenyl)amino]piperidin-1-yl}-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propan-1-one
• Synonyms: N-(4-isopropylphenyl)-1-[3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanoyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.967259
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9747705
• LogD (pH = 7.4): 4.07407
• Log P: 4.075493
• Molar Refractivity: 120.0443 cm^3
• Polarizability: 45.009468 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.87
• LOG S: -6.36
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5