4-[4-(2-ethylpiperidine-1-carbonyl)piperidin-1-yl]-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 348153
• 分子式: C25H31N5O4
• 平均质量: 465.54474
• 单一同位素质量: 465.2376045
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2C(CC)CCCC2)CC1)Cc1nonc1C
• Canonical SMILES: CCC1CCCCN1C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1nonc1C
• InChI: InChI=1S/C25H31N5O4/c1-3-18-7-4-5-12-29(18)23(31)17-10-13-28(14-11-17)21-9-6-8-19-22(21)25(33)30(24(19)32)15-20-16(2)26-34-27-20/h6,8-9,17-18H,3-5,7,10-15H2,1-2H3
• InChIKey: MTJRGBATOLXCOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-ethylpiperidine-1-carbonyl)piperidin-1-yl]-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(2-ethylpiperidine-1-carbonyl)piperidin-1-yl]-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]isoindole-1,3-dione
• 别名: 4-{4-[(2-ethyl-1-piperidinyl)carbonyl]-1-piperidinyl}-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-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): 2.0541646
• LogD (pH = 7.4): 2.0542855
• Log P: 2.0542872
• 摩尔折射率: 128.7749 cm^3
• 极化性: 47.34345 Å^3
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.54
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 4