1-{4-[3-({[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]amino}methyl)pyridin-2-yl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 428571
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: c1(N2CCN(C(=O)C)CC2)c(CNCc2c(cc3c(c2)CCC3)OC)cccn1
• Canonical SMILES: COc1cc2CCCc2cc1CNCc1cccnc1N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C23H30N4O2/c1-17(28)26-9-11-27(12-10-26)23-20(7-4-8-25-23)15-24-16-21-13-18-5-3-6-19(18)14-22(21)29-2/h4,7-8,13-14,24H,3,5-6,9-12,15-16H2,1-2H3
• InChIKey: BEKOOJVBMVCOPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[3-({[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]amino}methyl)pyridin-2-yl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[3-({[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]amino}methyl)pyridin-2-yl]piperazin-1-yl}ethanone
• Synonyms: 1-[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.25530258
• LogD (pH = 7.4): 2.0229418
• Log P: 2.6649249
• Molar Refractivity: 116.1695 cm^3
• Polarizability: 44.051674 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.64
• LOG S: -3.44
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 5