3-hydroxy-3-{[(1H-indol-6-ylmethyl)amino]methyl}-1-(3-phenylpropyl)piperidin-2-one

• ChemBase ID: 711581
• Molecular Formular: C24H29N3O2
• Molecular Mass: 391.50596
• Monoisotopic Mass: 391.22597718
• SMILES: C1(=O)C(O)(CNCc2cc3[nH]ccc3cc2)CCCN1CCCc1ccccc1
• Canonical SMILES: O=C1N(CCCc2ccccc2)CCCC1(O)CNCc1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C24H29N3O2/c28-23-24(29,18-25-17-20-9-10-21-11-13-26-22(21)16-20)12-5-15-27(23)14-4-8-19-6-2-1-3-7-19/h1-3,6-7,9-11,13,16,25-26,29H,4-5,8,12,14-15,17-18H2
• InChIKey: GYSHYLZWLRSIQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-3-{[(1H-indol-6-ylmethyl)amino]methyl}-1-(3-phenylpropyl)piperidin-2-one
• IUPAC Traditional name: 3-hydroxy-3-{[(1H-indol-6-ylmethyl)amino]methyl}-1-(3-phenylpropyl)piperidin-2-one
• Synonyms: 3-hydroxy-3-{[(1H-indol-6-ylmethyl)amino]methyl}-1-(3-phenylpropyl)piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.452485
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.27054808
• LogD (pH = 7.4): 1.8573442
• Log P: 3.210062
• Molar Refractivity: 115.6046 cm^3
• Polarizability: 46.202793 Å^3
• Polar Surface Area: 68.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.18
• LOG S: -4.77
• Polar Surface Area: 68.36 Å^2
• Rotatable Bonds: 8