(3R,4R)-1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-4-cyclobutyl-3-methylpiperidin-4-ol

• ChemBase ID: 514725
• Molecular Formular: C19H26ClN3O
• Molecular Mass: 347.88224
• Monoisotopic Mass: 347.17644015
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCC1)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C19H26ClN3O/c1-13-11-23(10-9-19(13,24)14-5-3-6-14)12-16-18-15(20)7-4-8-17(18)22(2)21-16/h4,7-8,13-14,24H,3,5-6,9-12H2,1-2H3/t13-,19+/m1/s1
• InChIKey: DTCPLJMSTHCCCM-YJYMSZOUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-4-cyclobutyl-3-methylpiperidin-4-ol
• IUPAC Traditional name: (3R,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-cyclobutyl-3-methylpiperidin-4-ol
• Synonyms: (3R*,4R*)-1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-4-cyclobutyl-3-methylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.281128
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9615001
• LogD (pH = 7.4): 2.6152165
• Log P: 2.9931948
• Molar Refractivity: 108.6877 cm^3
• Polarizability: 39.22366 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.18
• LOG S: -3.44
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 3