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

• ChemBase ID: 525208
• Molecular Formular: C23H34N2O3
• Molecular Mass: 386.52766
• Monoisotopic Mass: 386.25694296
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(C(=O)COC)CC2OCCC2)CC1
• Canonical SMILES: COCC(=O)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H34N2O3/c1-27-17-23(26)25(16-22-7-4-12-28-22)15-18-8-10-24(11-9-18)21-13-19-5-2-3-6-20(19)14-21/h2-3,5-6,18,21-22H,4,7-17H2,1H3
• InChIKey: KJJZXTYVXMVRLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.810427
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1294476
• LogD (pH = 7.4): 0.13663778
• Log P: 2.261728
• Molar Refractivity: 111.5839 cm^3
• Polarizability: 43.410847 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.24
• LOG S: -3.93
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 7