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

• ChemBase编号: 521845
• 分子式: C29H28F3N5O3S
• 平均质量: 583.6245296
• 单一同位素质量: 583.18649544
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CC1)Cc1nccs1
• Canonical SMILES: O=C(N1CCN(CC1)c1cccc(c1)C(F)(F)F)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1nccs1
• InChI: InChI=1S/C29H28F3N5O3S/c30-29(31,32)20-3-1-4-21(17-20)34-12-14-36(15-13-34)26(38)19-7-10-35(11-8-19)23-6-2-5-22-25(23)28(40)37(27(22)39)18-24-33-9-16-41-24/h1-6,9,16-17,19H,7-8,10-15,18H2
• InChIKey: KFNFAIIJGZEUMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-thiazol-2-ylmethyl)-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-(1,3-thiazol-2-ylmethyl)-4-(4-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}piperidin-1-yl)isoindole-1,3-dione
• 别名: 2-(1,3-thiazol-2-ylmethyl)-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): 3.8103838
• LogD (pH = 7.4): 3.8111737
• Log P: 3.8111837
• 摩尔折射率: 150.3079 cm^3
• 极化性: 54.5514 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: 3.28
• LOG S: -7.4
• 极化表面积: 77.06 Å^2
• 可自由旋转的化学键: 5