(3R,4R)-1-[(1-benzyl-1H-indol-6-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol

• ChemBase ID: 711453
• Molecular Formular: C22H26N2O2
• Molecular Mass: 350.45404
• Monoisotopic Mass: 350.19942808
• SMILES: n1(c2c(cc1)ccc(c2)CN1C[C@@H]([C@H](CC1)CO)O)Cc1ccccc1
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)Cc1ccc2c(c1)n(cc2)Cc1ccccc1
• InChI: InChI=1S/C22H26N2O2/c25-16-20-8-10-23(15-22(20)26)13-18-6-7-19-9-11-24(21(19)12-18)14-17-4-2-1-3-5-17/h1-7,9,11-12,20,22,25-26H,8,10,13-16H2/t20-,22+/m1/s1
• InChIKey: QMGGMQLFSCZULL-IRLDBZIGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[(1-benzyl-1H-indol-6-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-[(1-benzylindol-6-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol
• Synonyms: (3R*,4R*)-1-[(1-benzyl-1H-indol-6-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4512205
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.15469554
• LogD (pH = 7.4): 1.5993148
• Log P: 2.7068672
• Molar Refractivity: 105.0015 cm^3
• Polarizability: 41.861744 Å^3
• Polar Surface Area: 48.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.57
• LOG S: -2.94
• Polar Surface Area: 48.63 Å^2
• Rotatable Bonds: 5