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

• ChemBase编号: 345173
• 分子式: C31H26F3N5O4
• 平均质量: 589.5644496
• 单一同位素质量: 589.193689
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCc2oc(nn2)c2ccccc2)CCC1)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1ccc(cc1)C(F)(F)F)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C31H26F3N5O4/c32-31(33,34)22-13-11-19(12-14-22)17-39-29(41)23-9-4-10-24(26(23)30(39)42)38-15-5-8-21(18-38)27(40)35-16-25-36-37-28(43-25)20-6-2-1-3-7-20/h1-4,6-7,9-14,21H,5,8,15-18H2,(H,35,40)
• InChIKey: WIQALCROLDDBCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-dioxo-2-{[4-(trifluoromethyl)phenyl]methyl}-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-(1,3-dioxo-2-{[4-(trifluoromethyl)phenyl]methyl}isoindol-4-yl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidine-3-carboxamide
• 别名: 1-{1,3-dioxo-2-[4-(trifluoromethyl)benzyl]-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: 12.561531
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.0770273
• LogD (pH = 7.4): 4.0770626
• Log P: 4.0770655
• 摩尔折射率: 164.14 cm^3
• 极化性: 56.143856 Å^3
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.63
• LOG S: -8.47
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 7