N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-2-ethoxy-N-(oxolan-2-ylmethyl)acetamide

• ChemBase ID: 822437
• Molecular Formular: C24H36N2O3
• Molecular Mass: 400.55424
• Monoisotopic Mass: 400.27259302
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(C(=O)COCC)CC2OCCC2)CC1
• Canonical SMILES: CCOCC(=O)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H36N2O3/c1-2-28-18-24(27)26(17-23-8-5-13-29-23)16-19-9-11-25(12-10-19)22-14-20-6-3-4-7-21(20)15-22/h3-4,6-7,19,22-23H,2,5,8-18H2,1H3
• InChIKey: CJZHNKYNWHWTFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-2-ethoxy-N-(oxolan-2-ylmethyl)acetamide
• IUPAC Traditional name: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-2-ethoxy-N-(oxolan-2-ylmethyl)acetamide
• Synonyms: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-2-ethoxy-N-(tetrahydrofuran-2-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.797775
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.77263963
• LogD (pH = 7.4): 0.49344572
• Log P: 2.618536
• Molar Refractivity: 116.3325 cm^3
• Polarizability: 45.252747 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: 2.77
• LOG S: -4.49
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 8