3-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-1-(morpholin-4-yl)propan-1-one

• ChemBase ID: 534028
• Molecular Formular: C21H30N2O2
• Molecular Mass: 342.4751
• Monoisotopic Mass: 342.23072821
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CCC(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H30N2O2/c24-21(23-11-13-25-14-12-23)6-5-17-7-9-22(10-8-17)20-15-18-3-1-2-4-19(18)16-20/h1-4,17,20H,5-16H2
• InChIKey: ZJVVIQHVZYCWAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-1-(morpholin-4-yl)propan-1-one
• IUPAC Traditional name: 3-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-1-(morpholin-4-yl)propan-1-one
• Synonyms: 4-{3-[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]propanoyl}morpholine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 2.12
• LOG S: -2.53
• Polar Surface Area: 32.78 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0271356
• LogD (pH = 7.4): -0.10326271
• Log P: 2.4311492
• Molar Refractivity: 100.5836 cm^3
• Polarizability: 39.03736 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4