1-[1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase ID: 751564
• Molecular Formular: C25H31F3N4O2
• Molecular Mass: 476.5344496
• Monoisotopic Mass: 476.23991091
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)C)N1CCCC1
• InChI: InChI=1S/C25H31F3N4O2/c1-30-21-8-7-19(16-20(21)22(29-30)23(33)32-11-2-3-12-32)31-13-9-24(34,10-14-31)17-5-4-6-18(15-17)25(26,27)28/h4-6,15,19,34H,2-3,7-14,16H2,1H3
• InChIKey: KEOJTIASNQTTLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC Traditional name: 1-[1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• Synonyms: 1-[1-methyl-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.931659
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.14512613
• LogD (pH = 7.4): 1.9162117
• Log P: 2.873272
• Molar Refractivity: 136.1124 cm^3
• Polarizability: 46.132473 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.76
• LOG S: -7.05
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 3