4-benzyl-1-(1-methyl-1H-indole-6-carbonyl)piperidin-4-ol

• ChemBase ID: 498999
• Molecular Formular: C22H24N2O2
• Molecular Mass: 348.43816
• Monoisotopic Mass: 348.18377802
• SMILES: C(=O)(N1CCC(CC1)(Cc1ccccc1)O)c1cc2n(ccc2cc1)C
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)cc2)N1CCC(CC1)(O)Cc1ccccc1
• InChI: InChI=1S/C22H24N2O2/c1-23-12-9-18-7-8-19(15-20(18)23)21(25)24-13-10-22(26,11-14-24)16-17-5-3-2-4-6-17/h2-9,12,15,26H,10-11,13-14,16H2,1H3
• InChIKey: HJIQPUZDDVPLHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-1-(1-methyl-1H-indole-6-carbonyl)piperidin-4-ol
• IUPAC Traditional name: 4-benzyl-1-(1-methylindole-6-carbonyl)piperidin-4-ol
• Synonyms: 4-benzyl-1-[(1-methyl-1H-indol-6-yl)carbonyl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.581626
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8486388
• LogD (pH = 7.4): 2.848639
• Log P: 2.848639
• Molar Refractivity: 103.8945 cm^3
• Polarizability: 40.60974 Å^3
• Polar Surface Area: 45.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.5
• LOG S: -3.88
• Polar Surface Area: 45.47 Å^2
• Rotatable Bonds: 3