(3S,4R)-4-(hydroxymethyl)-1-[(5-methoxy-1H-indazol-3-yl)methyl]piperidin-3-ol

• ChemBase ID: 542879
• Molecular Formular: C15H21N3O3
• Molecular Mass: 291.34554
• Monoisotopic Mass: 291.15829155
• SMILES: c1(n[nH]c2c1cc(cc2)OC)CN1C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)Cc1n[nH]c2c1cc(OC)cc2
• InChI: InChI=1S/C15H21N3O3/c1-21-11-2-3-13-12(6-11)14(17-16-13)7-18-5-4-10(9-19)15(20)8-18/h2-3,6,10,15,19-20H,4-5,7-9H2,1H3,(H,16,17)/t10-,15-/m1/s1
• InChIKey: CODRLXHBDKWDSU-MEBBXXQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(hydroxymethyl)-1-[(5-methoxy-1H-indazol-3-yl)methyl]piperidin-3-ol
• IUPAC Traditional name: (3S,4R)-4-(hydroxymethyl)-1-[(5-methoxy-1H-indazol-3-yl)methyl]piperidin-3-ol
• Synonyms: (3S*,4R*)-4-(hydroxymethyl)-1-[(5-methoxy-1H-indazol-3-yl)methyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.076509
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.7952636
• LogD (pH = 7.4): -0.30567086
• Log P: -0.09318146
• Molar Refractivity: 80.3618 cm^3
• Polarizability: 32.07821 Å^3
• Polar Surface Area: 81.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.06
• LOG S: -0.37
• Polar Surface Area: 81.61 Å^2
• Rotatable Bonds: 4