1-(2-cyclooctyl-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: 437968
• 分子式: C27H35N5O4
• 平均质量: 493.5979
• 单一同位素质量: 493.26890463
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(Cc2nonc2C)C)CC1)C1CCCCCCC1
• Canonical SMILES: O=C(N(Cc1nonc1C)C)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C1CCCCCCC1
• InChI: InChI=1S/C27H35N5O4/c1-18-22(29-36-28-18)17-30(2)25(33)19-13-15-31(16-14-19)23-12-8-11-21-24(23)27(35)32(26(21)34)20-9-6-4-3-5-7-10-20/h8,11-12,19-20H,3-7,9-10,13-17H2,1-2H3
• InChIKey: WHIVMVZEZWBQSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclooctyl-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-cyclooctyl-1,3-dioxoisoindol-4-yl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperidine-4-carboxamide
• 别名: 1-(2-cyclooctyl-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): 2.95311
• LogD (pH = 7.4): 2.95323
• Log P: 2.9532313
• 摩尔折射率: 137.9063 cm^3
• 极化性: 51.009083 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: 4.12
• LOG S: -5.51
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 5