3-hydroxy-1-(2-phenylethyl)-3-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-ylmethyl}piperidin-2-one

• ChemBase ID: 791589
• Molecular Formular: C25H29N3O2
• Molecular Mass: 403.51666
• Monoisotopic Mass: 403.22597718
• SMILES: c12c([nH]c3c1cccc3)CCN(C2)CC1(C(=O)N(CCc2ccccc2)CCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCc2c(C1)c1ccccc1[nH]2)CCc1ccccc1
• InChI: InChI=1S/C25H29N3O2/c29-24-25(30,13-6-14-28(24)16-11-19-7-2-1-3-8-19)18-27-15-12-23-21(17-27)20-9-4-5-10-22(20)26-23/h1-5,7-10,26,30H,6,11-18H2
• InChIKey: BIHVQGPQYMXOCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-1-(2-phenylethyl)-3-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-ylmethyl}piperidin-2-one
• IUPAC Traditional name: 3-hydroxy-1-(2-phenylethyl)-3-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-ylmethyl}piperidin-2-one
• Synonyms: 3-hydroxy-1-(2-phenylethyl)-3-(1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-ylmethyl)piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.4419985
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.53735906
• LogD (pH = 7.4): 2.2821577
• Log P: 2.8797295
• Molar Refractivity: 119.5958 cm^3
• Polarizability: 47.22901 Å^3
• Polar Surface Area: 59.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.59
• LOG S: -5.21
• Polar Surface Area: 59.57 Å^2
• Rotatable Bonds: 5