(3S,4R)-1-(1H-indole-6-carbonyl)-4-methyl-3-(2-methylpropyl)piperidin-4-ol

• ChemBase ID: 578248
• Molecular Formular: C19H26N2O2
• Molecular Mass: 314.42194
• Monoisotopic Mass: 314.19942808
• SMILES: N1(C(=O)c2cc3[nH]ccc3cc2)C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)C(=O)c1ccc2c(c1)[nH]cc2)C
• InChI: InChI=1S/C19H26N2O2/c1-13(2)10-16-12-21(9-7-19(16,3)23)18(22)15-5-4-14-6-8-20-17(14)11-15/h4-6,8,11,13,16,20,23H,7,9-10,12H2,1-3H3/t16-,19+/m0/s1
• InChIKey: NSFMHKNACBTTHQ-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(1H-indole-6-carbonyl)-4-methyl-3-(2-methylpropyl)piperidin-4-ol
• IUPAC Traditional name: (3S,4R)-1-(1H-indole-6-carbonyl)-4-methyl-3-(2-methylpropyl)piperidin-4-ol
• Synonyms: (3S*,4R*)-1-(1H-indol-6-ylcarbonyl)-3-isobutyl-4-methyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.546662
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6241164
• LogD (pH = 7.4): 2.6241164
• Log P: 2.6241164
• Molar Refractivity: 92.5458 cm^3
• Polarizability: 36.685497 Å^3
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.36
• LOG S: -3.51
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 3