1-(2,3-dihydro-1H-isoindol-2-yl)-3-(1-methylpiperidin-2-yl)propan-1-one

• ChemBase ID: 536207
• Molecular Formular: C17H24N2O
• Molecular Mass: 272.38526
• Monoisotopic Mass: 272.1888634
• SMILES: N1(C(=O)CCC2N(C)CCCC2)Cc2c(C1)cccc2
• Canonical SMILES: CN1CCCCC1CCC(=O)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C17H24N2O/c1-18-11-5-4-8-16(18)9-10-17(20)19-12-14-6-2-3-7-15(14)13-19/h2-3,6-7,16H,4-5,8-13H2,1H3
• InChIKey: IZRRRNDFMCXVOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-isoindol-2-yl)-3-(1-methylpiperidin-2-yl)propan-1-one
• IUPAC Traditional name: 1-(1,3-dihydroisoindol-2-yl)-3-(1-methylpiperidin-2-yl)propan-1-one
• Synonyms: 2-[3-(1-methyl-2-piperidinyl)propanoyl]isoindoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.1355181
• LogD (pH = 7.4): 0.2289662
• Log P: 2.22007
• Molar Refractivity: 82.1221 cm^3
• Polarizability: 31.86659 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.47
• LOG S: -3.3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3