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

• ChemBase编号: 330067
• 分子式: C29H23ClFN5O4
• 平均质量: 559.9754232
• 单一同位素质量: 559.14226014
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCc2oc(nn2)c2ccccc2)CCC1)c1cc(c(cc1)F)Cl
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)c1ccc(c(c1)Cl)F)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C29H23ClFN5O4/c30-21-14-19(11-12-22(21)31)36-28(38)20-9-4-10-23(25(20)29(36)39)35-13-5-8-18(16-35)26(37)32-15-24-33-34-27(40-24)17-6-2-1-3-7-17/h1-4,6-7,9-12,14,18H,5,8,13,15-16H2,(H,32,37)
• InChIKey: XGGFUORYQVDLQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.383954
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.8794327
• LogD (pH = 7.4): 3.8794448
• Log P: 3.8794491
• 摩尔折射率: 158.3525 cm^3
• 极化性: 55.219833 Å^3
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.08
• LOG S: -7.62
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 6