4-{4-[(2E)-3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl}-2-[2-(3-methoxyphenyl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 843984
• 分子式: C30H28FN3O4
• 平均质量: 513.5594232
• 单一同位素质量: 513.20638461
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)/C=C/c2cc(F)ccc2)CC1)CCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)C(=O)/C=C/c1cccc(c1)F
• InChI: InChI=1S/C30H28FN3O4/c1-38-24-8-3-6-22(20-24)13-14-34-29(36)25-9-4-10-26(28(25)30(34)37)32-15-17-33(18-16-32)27(35)12-11-21-5-2-7-23(31)19-21/h2-12,19-20H,13-18H2,1H3/b12-11+
• InChIKey: KISJYZDTEJPFHH-VAWYXSNFSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2E)-3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl}-2-[2-(3-methoxyphenyl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(2E)-3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl}-2-[2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione
• 别名: 4-{4-[(2E)-3-(3-fluorophenyl)-2-propenoyl]-1-piperazinyl}-2-[2-(3-methoxyphenyl)ethyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.4567523
• LogD (pH = 7.4): 4.4567537
• Log P: 4.4567537
• 摩尔折射率: 145.4248 cm^3
• 极化性: 53.529007 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.88
• LOG S: -7.29
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6