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

• ChemBase ID: 470741
• Molecular Formular: C21H32N2O3
• Molecular Mass: 360.49038
• Monoisotopic Mass: 360.24129289
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(C(=O)COC)CCOC)CCC1
• Canonical SMILES: COCCN(C(=O)COC)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H32N2O3/c1-25-11-10-23(21(24)16-26-2)15-17-6-5-9-22(14-17)20-12-18-7-3-4-8-19(18)13-20/h3-4,7-8,17,20H,5-6,9-16H2,1-2H3
• InChIKey: CVOZRTQUMBGPIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-2-methoxy-N-(2-methoxyethyl)acetamide
• IUPAC Traditional name: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-2-methoxy-N-(2-methoxyethyl)acetamide
• Synonyms: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-2-methoxy-N-(2-methoxyethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.812716
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.5427487
• LogD (pH = 7.4): -0.24368021
• Log P: 1.8377203
• Molar Refractivity: 104.2739 cm^3
• Polarizability: 40.456142 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.49
• LOG S: -3.96
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 8