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

• ChemBase编号: 701429
• 分子式: C27H31N3O4
• 平均质量: 461.55274
• 单一同位素质量: 461.23145649
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCCC2)CCC1)CCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCN1C(=O)c2c(C1=O)c(ccc2)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C27H31N3O4/c1-34-21-9-4-7-19(17-21)12-16-30-26(32)22-10-5-11-23(24(22)27(30)33)29-15-6-8-20(18-29)25(31)28-13-2-3-14-28/h4-5,7,9-11,17,20H,2-3,6,8,12-16,18H2,1H3
• InChIKey: DEMNSAJQOHEFPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-methoxyphenyl)ethyl]-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[2-(3-methoxyphenyl)ethyl]-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• 别名: 2-[2-(3-methoxyphenyl)ethyl]-4-[3-(1-pyrrolidinylcarbonyl)-1-piperidinyl]-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): 3.155792
• LogD (pH = 7.4): 3.1558306
• Log P: 3.155831
• 摩尔折射率: 131.8554 cm^3
• 极化性: 49.23919 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: 4.38
• LOG S: -5.08
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5