4-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 388954
• 分子式: C25H30N4O3S
• 平均质量: 466.5957
• 单一同位素质量: 466.20386184
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCC(CC2)C)CCC1)C(c1nccs1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C(c1nccs1)C
• InChI: InChI=1S/C25H30N4O3S/c1-16-8-12-27(13-9-16)23(30)18-5-4-11-28(15-18)20-7-3-6-19-21(20)25(32)29(24(19)31)17(2)22-26-10-14-33-22/h3,6-7,10,14,16-18H,4-5,8-9,11-13,15H2,1-2H3
• InChIKey: IDFSWPCBJQKYFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-methylpiperidine-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-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
• 别名: 4-{3-[(4-methyl-1-piperidinyl)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: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.056951
• LogD (pH = 7.4): 3.05715
• Log P: 3.0571525
• 摩尔折射率: 128.8161 cm^3
• 极化性: 48.21292 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.86
• LOG S: -5.0
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 4