1-ethyl-4-{2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-2,3-dihydro-1H-inden-2-yl}piperazine

• ChemBase ID: 691282
• Molecular Formular: C22H33N3O2
• Molecular Mass: 371.51632
• Monoisotopic Mass: 371.25727731
• SMILES: C1(C(=O)N2CC(CC2)COC)(N2CCN(CC2)CC)Cc2c(C1)cccc2
• Canonical SMILES: COCC1CCN(C1)C(=O)C1(Cc2c(C1)cccc2)N1CCN(CC1)CC
• InChI: InChI=1S/C22H33N3O2/c1-3-23-10-12-25(13-11-23)22(14-19-6-4-5-7-20(19)15-22)21(26)24-9-8-18(16-24)17-27-2/h4-7,18H,3,8-17H2,1-2H3
• InChIKey: QBPUXUNWVJBRNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-{2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-2,3-dihydro-1H-inden-2-yl}piperazine
• IUPAC Traditional name: 1-ethyl-4-{2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-1,3-dihydroinden-2-yl}piperazine
• Synonyms: 1-ethyl-4-(2-{[3-(methoxymethyl)-1-pyrrolidinyl]carbonyl}-2,3-dihydro-1H-inden-2-yl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5361083
• LogD (pH = 7.4): 1.2204686
• Log P: 1.8722018
• Molar Refractivity: 109.4679 cm^3
• Polarizability: 42.560516 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.63
• LOG S: -1.0
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 3