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

• ChemBase编号: 553176
• 分子式: C24H28N4O3S
• 平均质量: 452.56912
• 单一同位素质量: 452.18821178
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CC(CCC2)C)CCC1)Cc1nccs1
• Canonical SMILES: CC1CCCN(C1)C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1nccs1
• InChI: InChI=1S/C24H28N4O3S/c1-16-5-3-11-27(13-16)22(29)17-6-4-10-26(14-17)19-8-2-7-18-21(19)24(31)28(23(18)30)15-20-25-9-12-32-20/h2,7-9,12,16-17H,3-6,10-11,13-15H2,1H3
• InChIKey: APEOFGFBPIIFNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[3-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-(1,3-thiazol-2-ylmethyl)isoindole-1,3-dione
• 别名: 4-{3-[(3-methyl-1-piperidinyl)carbonyl]-1-piperidinyl}-2-(1,3-thiazol-2-ylmethyl)-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): 2.5661137
• LogD (pH = 7.4): 2.566339
• Log P: 2.5663419
• 摩尔折射率: 124.2452 cm^3
• 极化性: 46.378857 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: 3.55
• LOG S: -4.99
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 4