(4S)-1-(1H-indol-5-ylmethyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase ID: 789254
• Molecular Formular: C18H26N2O2
• Molecular Mass: 302.41124
• Monoisotopic Mass: 302.19942808
• SMILES: C1([C@](CCN(C1)Cc1cc2c([nH]cc2)cc1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C18H26N2O2/c1-17(2)12-20(9-7-18(17,21)13-22-3)11-14-4-5-16-15(10-14)6-8-19-16/h4-6,8,10,19,21H,7,9,11-13H2,1-3H3/t18-/m1/s1
• InChIKey: QPNDHMVDFBNEKO-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-1-(1H-indol-5-ylmethyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC Traditional name: (4S)-1-(1H-indol-5-ylmethyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• Synonyms: (4S*)-1-(1H-indol-5-ylmethyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.547824
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9583865
• LogD (pH = 7.4): 0.6853408
• Log P: 2.1799326
• Molar Refractivity: 89.1039 cm^3
• Polarizability: 36.081726 Å^3
• Polar Surface Area: 48.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.85
• LOG S: -1.98
• Polar Surface Area: 48.49 Å^2
• Rotatable Bonds: 4