(3R,4R)-1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol

• ChemBase ID: 700358
• Molecular Formular: C16H21ClN2O2
• Molecular Mass: 308.80314
• Monoisotopic Mass: 308.1291556
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)CN1C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)Cc1[nH]c2c(c1C)cc(cc2)Cl
• InChI: InChI=1S/C16H21ClN2O2/c1-10-13-6-12(17)2-3-14(13)18-15(10)7-19-5-4-11(9-20)16(21)8-19/h2-3,6,11,16,18,20-21H,4-5,7-9H2,1H3/t11-,16+/m1/s1
• InChIKey: GIMPMFHXIQNCIO-BZNIZROVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol
• Synonyms: (3R*,4R*)-1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-4-(hydroxymethyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.448424
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.84564894
• LogD (pH = 7.4): 0.9284794
• Log P: 1.7961853
• Molar Refractivity: 85.2157 cm^3
• Polarizability: 34.07942 Å^3
• Polar Surface Area: 59.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.71
• LOG S: -1.9
• Polar Surface Area: 59.49 Å^2
• Rotatable Bonds: 3