2-[1-(1,3-thiazol-2-yl)ethyl]-4-(4-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}piperidin-1-yl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 428266
• 分子式: C30H30F3N5O3S
• 平均质量: 597.6511096
• 单一同位素质量: 597.20214551
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CC1)C(c1nccs1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cccc(c1)C(F)(F)F)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C(c1nccs1)C
• InChI: InChI=1S/C30H30F3N5O3S/c1-19(26-34-10-17-42-26)38-28(40)23-6-3-7-24(25(23)29(38)41)36-11-8-20(9-12-36)27(39)37-15-13-35(14-16-37)22-5-2-4-21(18-22)30(31,32)33/h2-7,10,17-20H,8-9,11-16H2,1H3
• InChIKey: GTDLJVVQBCOUHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1,3-thiazol-2-yl)ethyl]-4-(4-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}piperidin-1-yl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[1-(1,3-thiazol-2-yl)ethyl]-4-(4-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}piperidin-1-yl)isoindole-1,3-dione
• 别名: 2-[1-(1,3-thiazol-2-yl)ethyl]-4-[4-({4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}carbonyl)-1-piperidinyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.379175
• LogD (pH = 7.4): 4.379938
• Log P: 4.379948
• 摩尔折射率: 154.8018 cm^3
• 极化性: 56.373188 Å^3
• 极化表面积: 77.06 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: 4
• 质子供体: 0
• Log P: 3.59
• LOG S: -7.67
• 极化表面积: 77.06 Å^2
• 可自由旋转的化学键: 5