N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-3-phenylprop-2-ynamide

• ChemBase ID: 567017
• Molecular Formular: C27H32N2O2
• Molecular Mass: 416.55518
• Monoisotopic Mass: 416.24637827
• SMILES: C(#Cc1ccccc1)C(=O)N(CC1CN(C2Cc3c(C2)cccc3)CCC1)CCOC
• Canonical SMILES: COCCN(C(=O)C#Cc1ccccc1)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H32N2O2/c1-31-17-16-29(27(30)14-13-22-8-3-2-4-9-22)21-23-10-7-15-28(20-23)26-18-24-11-5-6-12-25(24)19-26/h2-6,8-9,11-12,23,26H,7,10,15-21H2,1H3
• InChIKey: QYWXOMZBDOIARL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-3-phenylprop-2-ynamide
• IUPAC Traditional name: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-3-phenylprop-2-ynamide
• Synonyms: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-N-(2-methoxyethyl)-3-phenyl-2-propynamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0428003
• LogD (pH = 7.4): 2.4322047
• Log P: 4.387391
• Molar Refractivity: 123.6251 cm^3
• Polarizability: 48.271687 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.88
• LOG S: -5.12
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7