1-[1,3-dioxo-2-(thiophen-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N,N-bis(prop-2-en-1-yl)piperidine-3-carboxamide

• ChemBase编号: 712277
• 分子式: C25H27N3O3S
• 平均质量: 449.56518
• 单一同位素质量: 449.17731274
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(CC=C)CC=C)CCC1)Cc1sccc1
• Canonical SMILES: C=CCN(C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cccs1)CC=C
• InChI: InChI=1S/C25H27N3O3S/c1-3-12-26(13-4-2)23(29)18-8-6-14-27(16-18)21-11-5-10-20-22(21)25(31)28(24(20)30)17-19-9-7-15-32-19/h3-5,7,9-11,15,18H,1-2,6,8,12-14,16-17H2
• InChIKey: WVDVBCBGSTVAGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1,3-dioxo-2-(thiophen-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N,N-bis(prop-2-en-1-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1,3-dioxo-2-(thiophen-2-ylmethyl)isoindol-4-yl]-N,N-bis(prop-2-en-1-yl)piperidine-3-carboxamide
• 别名: N,N-diallyl-1-[1,3-dioxo-2-(2-thienylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9943855
• LogD (pH = 7.4): 3.9944243
• Log P: 3.9944248
• 摩尔折射率: 128.3115 cm^3
• 极化性: 47.46139 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.01
• LOG S: -5.18
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 8