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

• ChemBase编号: 610471
• 分子式: C28H33N3O4
• 平均质量: 475.57932
• 单一同位素质量: 475.24710655
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCCCC2)CC1)CCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCN1C(=O)c2c(C1=O)c(ccc2)N1CCC(CC1)C(=O)N1CCCCC1
• InChI: InChI=1S/C28H33N3O4/c1-35-22-8-5-7-20(19-22)11-18-31-27(33)23-9-6-10-24(25(23)28(31)34)29-16-12-21(13-17-29)26(32)30-14-3-2-4-15-30/h5-10,19,21H,2-4,11-18H2,1H3
• InChIKey: YLMZJYXYDHVRAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-methoxyphenyl)ethyl]-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[2-(3-methoxyphenyl)ethyl]-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• 别名: 2-[2-(3-methoxyphenyl)ethyl]-4-[4-(1-piperidinylcarbonyl)-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): 3.444369
• LogD (pH = 7.4): 3.4444907
• Log P: 3.4444923
• 摩尔折射率: 136.6104 cm^3
• 极化性: 51.077766 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: 3.85
• LOG S: -5.73
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5