1-(2-cycloheptyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 417706
• 分子式: C26H33N5O4
• 平均质量: 479.57132
• 单一同位素质量: 479.25325456
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(Cc2nonc2C)C)CC1)C1CCCCCC1
• Canonical SMILES: O=C(N(Cc1nonc1C)C)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C1CCCCCC1
• InChI: InChI=1S/C26H33N5O4/c1-17-21(28-35-27-17)16-29(2)24(32)18-12-14-30(15-13-18)22-11-7-10-20-23(22)26(34)31(25(20)33)19-8-5-3-4-6-9-19/h7,10-11,18-19H,3-6,8-9,12-16H2,1-2H3
• InChIKey: TYLMLYCLAOXLAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cycloheptyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(2-cycloheptyl-1,3-dioxoisoindol-4-yl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperidine-4-carboxamide
• 别名: 1-(2-cycloheptyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5085413
• LogD (pH = 7.4): 2.5086613
• Log P: 2.5086627
• 摩尔折射率: 133.3053 cm^3
• 极化性: 49.17587 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: 3.56
• LOG S: -4.85
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 5