(3R,4R)-1-(1H-indole-6-carbonyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase ID: 715191
• Molecular Formular: C18H24N2O3
• Molecular Mass: 316.39476
• Monoisotopic Mass: 316.17869264
• SMILES: N1(C(=O)c2cc3[nH]ccc3cc2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C18H24N2O3/c1-13-12-20(9-6-18(13,22)7-10-23-2)17(21)15-4-3-14-5-8-19-16(14)11-15/h3-5,8,11,13,19,22H,6-7,9-10,12H2,1-2H3/t13-,18-/m1/s1
• InChIKey: PBUHXFLYKNALIS-FZKQIMNGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-(1H-indole-6-carbonyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC Traditional name: (3R,4R)-1-(1H-indole-6-carbonyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• Synonyms: (3R*,4R*)-1-(1H-indol-6-ylcarbonyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.316723
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1041362
• LogD (pH = 7.4): 1.1041362
• Log P: 1.1041363
• Molar Refractivity: 89.9555 cm^3
• Polarizability: 35.52054 Å^3
• Polar Surface Area: 65.56 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: 0.41
• LOG S: -1.86
• Polar Surface Area: 65.56 Å^2
• Rotatable Bonds: 4