4-{4-[(2-methoxynaphthalen-1-yl)methyl]piperazin-1-yl}-2-(3-methoxypropyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 329251
• 分子式: C28H31N3O4
• 平均质量: 473.56344
• 单一同位素质量: 473.23145649
• SMILES: C1(=O)c2c(C(=O)N1CCCOC)cccc2N1CCN(Cc2c3c(ccc2OC)cccc3)CC1
• Canonical SMILES: COCCCN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)Cc1c(OC)ccc2c1cccc2
• InChI: InChI=1S/C28H31N3O4/c1-34-18-6-13-31-27(32)22-9-5-10-24(26(22)28(31)33)30-16-14-29(15-17-30)19-23-21-8-4-3-7-20(21)11-12-25(23)35-2/h3-5,7-12H,6,13-19H2,1-2H3
• InChIKey: COELXHNIXJMHNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2-methoxynaphthalen-1-yl)methyl]piperazin-1-yl}-2-(3-methoxypropyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(2-methoxynaphthalen-1-yl)methyl]piperazin-1-yl}-2-(3-methoxypropyl)isoindole-1,3-dione
• 别名: 4-{4-[(2-methoxy-1-naphthyl)methyl]-1-piperazinyl}-2-(3-methoxypropyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1575607
• LogD (pH = 7.4): 2.889983
• Log P: 3.4415255
• 摩尔折射率: 138.1251 cm^3
• 极化性: 52.941265 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.16
• LOG S: -3.97
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6