5-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidine-1-carbonyl}-2-methyl-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 827810
• 分子式: C23H23N3O5
• 平均质量: 421.44582
• 单一同位素质量: 421.16377085
• SMILES: N1(C(=O)c2c(C1=O)ccc(C(=O)N1CC(Nc3cc4c(OCCO4)cc3)CCC1)c2)C
• Canonical SMILES: O=C(c1ccc2c(c1)C(=O)N(C2=O)C)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H23N3O5/c1-25-22(28)17-6-4-14(11-18(17)23(25)29)21(27)26-8-2-3-16(13-26)24-15-5-7-19-20(12-15)31-10-9-30-19/h4-7,11-12,16,24H,2-3,8-10,13H2,1H3
• InChIKey: FWPGDQDQVWJKPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidine-1-carbonyl}-2-methyl-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidine-1-carbonyl]-2-methylisoindole-1,3-dione
• 别名: 5-{[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-piperidinyl]carbonyl}-2-methyl-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2950615
• LogD (pH = 7.4): 1.4656124
• Log P: 1.4682876
• 摩尔折射率: 115.5347 cm^3
• 极化性: 42.387714 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.7
• LOG S: -5.24
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 3