1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethan-1-one

• ChemBase编号: 585043
• 分子式: C31H36FN3O4
• 平均质量: 533.6336432
• 单一同位素质量: 533.26898487
• SMILES: N1(C(=O)COc2c(cc(c3ccc(cc3)F)cc2)CN2CCN(CC2)C)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)COc1ccc(cc1CN1CCN(CC1)C)c1ccc(cc1)F
• InChI: InChI=1S/C31H36FN3O4/c1-33-12-14-34(15-13-33)19-26-16-23(22-4-7-27(32)8-5-22)6-9-28(26)39-21-31(36)35-11-10-24-17-29(37-2)30(38-3)18-25(24)20-35/h4-9,16-18H,10-15,19-21H2,1-3H3
• InChIKey: BFTZPQZOTZPISS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethan-1-one
• IUPAC传统名: 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethanone
• 别名: 2-[({4'-fluoro-3-[(4-methyl-1-piperazinyl)methyl]-4-biphenylyl}oxy)acetyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 16.539473
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3647983
• LogD (pH = 7.4): 3.138681
• Log P: 3.96143
• 摩尔折射率: 151.0154 cm^3
• 极化性: 59.275646 Å^3
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.73
• LOG S: -3.46
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 6