1-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-4-(1H-indol-3-yl)butan-1-one

• ChemBase ID: 486060
• Molecular Formular: C22H32N2O2
• Molecular Mass: 356.50168
• Monoisotopic Mass: 356.24637827
• SMILES: N1(C(=O)CCCc2c[nH]c3c2cccc3)C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)C(=O)CCCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C22H32N2O2/c1-16(2)13-18-15-24(12-11-22(18,3)26)21(25)10-6-7-17-14-23-20-9-5-4-8-19(17)20/h4-5,8-9,14,16,18,23,26H,6-7,10-13,15H2,1-3H3/t18-,22+/m0/s1
• InChIKey: YPSYODKOVVBNLW-PGRDOPGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-4-(1H-indol-3-yl)butan-1-one
• IUPAC Traditional name: 1-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-4-(1H-indol-3-yl)butan-1-one
• Synonyms: (3S*,4R*)-1-[4-(1H-indol-3-yl)butanoyl]-3-isobutyl-4-methylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.692495
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.493419
• LogD (pH = 7.4): 3.4934192
• Log P: 3.4934192
• Molar Refractivity: 105.7992 cm^3
• Polarizability: 42.439705 Å^3
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.2
• LOG S: -5.39
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 6