N'-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N'-methylethanediamide

• ChemBase ID: 354797
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: C(=O)(N(C1CN(C2Cc3c(C2)cccc3)CCC1)C)C(=O)N
• Canonical SMILES: NC(=O)C(=O)N(C1CCCN(C1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C17H23N3O2/c1-19(17(22)16(18)21)14-7-4-8-20(11-14)15-9-12-5-2-3-6-13(12)10-15/h2-3,5-6,14-15H,4,7-11H2,1H3,(H2,18,21)
• InChIKey: BESBQJGNKYPRMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N'-methylethanediamide
• IUPAC Traditional name: N'-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N'-methylethanediamide
• Synonyms: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N-methylethanediamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.13766
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6583273
• LogD (pH = 7.4): 0.10203035
• Log P: 1.1667143
• Molar Refractivity: 85.4541 cm^3
• Polarizability: 32.915977 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.25
• LOG S: -2.47
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 3