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

• ChemBase编号: 405930
• 分子式: C26H30N4O5S
• 平均质量: 510.6052
• 单一同位素质量: 510.19369108
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCN(C(=O)OCC)CC2)CCC1)Cc1sccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cccs1
• InChI: InChI=1S/C26H30N4O5S/c1-2-35-26(34)28-13-11-27(12-14-28)23(31)18-6-4-10-29(16-18)21-9-3-8-20-22(21)25(33)30(24(20)32)17-19-7-5-15-36-19/h3,5,7-9,15,18H,2,4,6,10-14,16-17H2,1H3
• InChIKey: FRAJSHVSXPKJPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5819995
• LogD (pH = 7.4): 2.5820377
• Log P: 2.5820382
• 摩尔折射率: 136.6796 cm^3
• 极化性: 51.048782 Å^3
• 极化表面积: 90.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.81
• LOG S: -5.71
• 极化表面积: 90.47 Å^2
• 可自由旋转的化学键: 4