N-butyl-1-{1,3-dioxo-2-[1-(1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1H-isoindol-4-yl}-N-methylpiperidine-3-carboxamide

• ChemBase编号: 588368
• 分子式: C24H30N4O3S
• 平均质量: 454.585
• 单一同位素质量: 454.20386184
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(CCCC)C)CCC1)C(c1nccs1)C
• Canonical SMILES: CCCCN(C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C(c1nccs1)C)C
• InChI: InChI=1S/C24H30N4O3S/c1-4-5-12-26(3)22(29)17-8-7-13-27(15-17)19-10-6-9-18-20(19)24(31)28(23(18)30)16(2)21-25-11-14-32-21/h6,9-11,14,16-17H,4-5,7-8,12-13,15H2,1-3H3
• InChIKey: CJTIKXCPFVAHKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-1-{1,3-dioxo-2-[1-(1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1H-isoindol-4-yl}-N-methylpiperidine-3-carboxamide
• IUPAC传统名: N-butyl-1-{1,3-dioxo-2-[1-(1,3-thiazol-2-yl)ethyl]isoindol-4-yl}-N-methylpiperidine-3-carboxamide
• 别名: N-butyl-1-{1,3-dioxo-2-[1-(1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1H-isoindol-4-yl}-N-methyl-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2434652
• LogD (pH = 7.4): 3.2436635
• Log P: 3.2436662
• 摩尔折射率: 125.9991 cm^3
• 极化性: 47.097195 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.05
• LOG S: -4.8
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 5