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

• ChemBase编号: 327974
• 分子式: C27H25F3N4O3S
• 平均质量: 542.5726096
• 单一同位素质量: 542.15994634
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(Cc2ncsc2)C)CC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(N(Cc1cscn1)C)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C27H25F3N4O3S/c1-32(14-20-15-38-16-31-20)24(35)18-8-10-33(11-9-18)22-7-3-6-21-23(22)26(37)34(25(21)36)13-17-4-2-5-19(12-17)27(28,29)30/h2-7,12,15-16,18H,8-11,13-14H2,1H3
• InChIKey: NHCFGNLFAGSCNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-dioxo-2-{[3-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-isoindol-4-yl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(1,3-dioxo-2-{[3-(trifluoromethyl)phenyl]methyl}isoindol-4-yl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)piperidine-4-carboxamide
• 别名: 1-{1,3-dioxo-2-[3-(trifluoromethyl)benzyl]-2,3-dihydro-1H-isoindol-4-yl}-N-methyl-N-(1,3-thiazol-4-ylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8054578
• LogD (pH = 7.4): 3.8057191
• Log P: 3.8057225
• 摩尔折射率: 138.5227 cm^3
• 极化性: 50.441093 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.82
• LOG S: -6.43
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 6