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

• ChemBase编号: 506137
• 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)cccc2N1CC(C(=O)N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1)Cc1nc(cs1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cccc(c1)C(F)(F)F)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1scc(n1)C
• InChI: InChI=1S/C30H30F3N5O3S/c1-19-18-42-25(34-19)17-38-28(40)23-8-3-9-24(26(23)29(38)41)37-10-4-5-20(16-37)27(39)36-13-11-35(12-14-36)22-7-2-6-21(15-22)30(31,32)33/h2-3,6-9,15,18,20H,4-5,10-14,16-17H2,1H3
• InChIKey: LRLIZYMPWCOLRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(3-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}piperidin-1-yl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(3-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}piperidin-1-yl)isoindole-1,3-dione
• 别名: 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-[3-({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): 4.0977893
• LogD (pH = 7.4): 4.098453
• Log P: 4.098461
• 摩尔折射率: 154.7454 cm^3
• 极化性: 56.29442 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: 4.86
• LOG S: -8.51
• 极化表面积: 77.06 Å^2
• 可自由旋转的化学键: 5