ethyl 1-(1-{1,3-dioxo-2-[1-(thiophen-2-yl)ethyl]-2,3-dihydro-1H-isoindol-4-yl}piperidine-3-carbonyl)piperidine-4-carboxylate

• ChemBase编号: 602122
• 分子式: C28H33N3O5S
• 平均质量: 523.64372
• 单一同位素质量: 523.21409217
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCC(C(=O)OCC)CC2)CCC1)C(c1sccc1)C
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C(c1cccs1)C
• InChI: InChI=1S/C28H33N3O5S/c1-3-36-28(35)19-11-14-29(15-12-19)25(32)20-7-5-13-30(17-20)22-9-4-8-21-24(22)27(34)31(26(21)33)18(2)23-10-6-16-37-23/h4,6,8-10,16,18-20H,3,5,7,11-15,17H2,1-2H3
• InChIKey: HYOSNHWCBHUDQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1-{1,3-dioxo-2-[1-(thiophen-2-yl)ethyl]-2,3-dihydro-1H-isoindol-4-yl}piperidine-3-carbonyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(1-{1,3-dioxo-2-[1-(thiophen-2-yl)ethyl]isoindol-4-yl}piperidine-3-carbonyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(1-{1,3-dioxo-2-[1-(2-thienyl)ethyl]-2,3-dihydro-1H-isoindol-4-yl}-3-piperidinyl)carbonyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5242743
• LogD (pH = 7.4): 3.5243123
• Log P: 3.5243127
• 摩尔折射率: 142.3045 cm^3
• 极化性: 53.558525 Å^3
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.03
• LOG S: -7.1
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 5