2-methyl-3-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 384769
• Molecular Formular: C24H29N3O
• Molecular Mass: 375.50656
• Monoisotopic Mass: 375.23106256
• SMILES: C(=O)(C1N(Cc2c(C1)cccc2)C)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C24H29N3O/c1-25-19-22-12-6-5-11-21(22)18-23(25)24(28)27-16-14-26(15-17-27)13-7-10-20-8-3-2-4-9-20/h2-12,23H,13-19H2,1H3/b10-7+
• InChIKey: XHYGYDJGPRXDAI-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-methyl-3-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-methyl-3-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}carbonyl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9445367
• LogD (pH = 7.4): 3.2015023
• Log P: 3.4663885
• Molar Refractivity: 116.3371 cm^3
• Polarizability: 44.702026 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.51
• LOG S: -4.94
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4