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

• ChemBase编号: 382467
• 分子式: C30H37N3O5
• 平均质量: 519.63188
• 单一同位素质量: 519.2733213
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CC(CCC2)C)CCC1)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCN2C(=O)c3c(C2=O)c(ccc3)N2CCCC(C2)C(=O)N2CCCC(C2)C)ccc1OC
• InChI: InChI=1S/C30H37N3O5/c1-20-7-5-15-32(18-20)28(34)22-8-6-14-31(19-22)24-10-4-9-23-27(24)30(36)33(29(23)35)16-13-21-11-12-25(37-2)26(17-21)38-3/h4,9-12,17,20,22H,5-8,13-16,18-19H2,1-3H3
• InChIKey: OXTMRJXOALWOER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3,4-dimethoxyphenyl)ethyl]-4-[3-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[2-(3,4-dimethoxyphenyl)ethyl]-4-[3-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• 别名: 2-[2-(3,4-dimethoxyphenyl)ethyl]-4-{3-[(3-methyl-1-piperidinyl)carbonyl]-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): 3.8076613
• LogD (pH = 7.4): 3.8077009
• Log P: 3.8077013
• 摩尔折射率: 147.3912 cm^3
• 极化性: 55.446587 Å^3
• 极化表面积: 79.39 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: 5
• 质子供体: 0
• Log P: 5.2
• LOG S: -6.05
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 5