1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(1-methylpiperidin-4-yl)piperazine

• ChemBase ID: 757498
• Molecular Formular: C21H33N3O
• Molecular Mass: 343.50622
• Monoisotopic Mass: 343.26236269
• SMILES: c1(c(cc2c(c1)CCC2)OC)CN1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C21H33N3O/c1-22-8-6-20(7-9-22)24-12-10-23(11-13-24)16-19-14-17-4-3-5-18(17)15-21(19)25-2/h14-15,20H,3-13,16H2,1-2H3
• InChIKey: IZAXODLUOHHGCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(1-methylpiperidin-4-yl)piperazine
• IUPAC Traditional name: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(1-methylpiperidin-4-yl)piperazine
• Synonyms: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(1-methylpiperidin-4-yl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.6343076
• LogD (pH = 7.4): 0.47364736
• Log P: 2.6385825
• Molar Refractivity: 105.4463 cm^3
• Polarizability: 40.886265 Å^3
• Polar Surface Area: 18.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.55
• LOG S: -2.88
• Polar Surface Area: 18.95 Å^2
• Rotatable Bonds: 4