2-[2-(3-methoxyphenyl)ethyl]-4-[3-(morpholine-4-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 558120
• 分子式: C27H31N3O5
• 平均质量: 477.55214
• 单一同位素质量: 477.22637111
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCOCC2)CCC1)CCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCN1C(=O)c2c(C1=O)cccc2N1CCCC(C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C27H31N3O5/c1-34-21-7-2-5-19(17-21)10-12-30-26(32)22-8-3-9-23(24(22)27(30)33)29-11-4-6-20(18-29)25(31)28-13-15-35-16-14-28/h2-3,5,7-9,17,20H,4,6,10-16,18H2,1H3
• InChIKey: ADYIOFVRPGOEDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-methoxyphenyl)ethyl]-4-[3-(morpholine-4-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[2-(3-methoxyphenyl)ethyl]-4-[3-(morpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• 别名: 2-[2-(3-methoxyphenyl)ethyl]-4-[3-(4-morpholinylcarbonyl)-1-piperidinyl]-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): 2.531494
• LogD (pH = 7.4): 2.5315328
• Log P: 2.5315332
• 摩尔折射率: 133.3889 cm^3
• 极化性: 49.950386 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.14
• LOG S: -3.77
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 5