N-[2-(3-hydroxypiperidin-1-yl)ethyl]-2-{tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide

• ChemBase ID: 745294
• Molecular Formular: C24H30N2O2
• Molecular Mass: 378.5072
• Monoisotopic Mass: 378.23072821
• SMILES: C1(c2c(CCc3c1cccc3)cccc2)CC(=O)NCCN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)CCNC(=O)CC1c2ccccc2CCc2c1cccc2
• InChI: InChI=1S/C24H30N2O2/c27-20-8-5-14-26(17-20)15-13-25-24(28)16-23-21-9-3-1-6-18(21)11-12-19-7-2-4-10-22(19)23/h1-4,6-7,9-10,20,23,27H,5,8,11-17H2,(H,25,28)
• InChIKey: GLIRTJXBKJNVFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-hydroxypiperidin-1-yl)ethyl]-2-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide
• IUPAC Traditional name: N-[2-(3-hydroxypiperidin-1-yl)ethyl]-2-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide
• Synonyms: 2-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-yl)-N-[2-(3-hydroxy-1-piperidinyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.852326
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.81068027
• LogD (pH = 7.4): 2.5714316
• Log P: 3.2503433
• Molar Refractivity: 113.1319 cm^3
• Polarizability: 43.772594 Å^3
• Polar Surface Area: 52.57 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: 3.67
• LOG S: -4.33
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5