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

• ChemBase编号: 855055
• 分子式: C29H30FN5O3S
• 平均质量: 547.6436032
• 单一同位素质量: 547.20533907
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(c3ccc(cc3)F)CC2)CC1)C(c1nccs1)C
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C(c1nccs1)C
• InChI: InChI=1S/C29H30FN5O3S/c1-19(26-31-11-18-39-26)35-28(37)23-3-2-4-24(25(23)29(35)38)33-12-9-20(10-13-33)27(36)34-16-14-32(15-17-34)22-7-5-21(30)6-8-22/h2-8,11,18-20H,9-10,12-17H2,1H3
• InChIKey: XLYWCOYTWSGEFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-(4-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-[1-(1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[4-(4-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
• 别名: 4-(4-{[4-(4-fluorophenyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-2-[1-(1,3-thiazol-2-yl)ethyl]-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): 3.6435788
• LogD (pH = 7.4): 3.6447861
• Log P: 3.6448014
• 摩尔折射率: 149.0445 cm^3
• 极化性: 54.95929 Å^3
• 极化表面积: 77.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -6.06
• 极化表面积: 77.06 Å^2
• 可自由旋转的化学键: 5