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

• ChemBase编号: 641268
• 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)cccc2N1CCC(C(=O)N2CCN(C(=O)OCC)CC2)CC1)Cc1sccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccs1
• InChI: InChI=1S/C26H30N4O5S/c1-2-35-26(34)29-14-12-28(13-15-29)23(31)18-8-10-27(11-9-18)21-7-3-6-20-22(21)25(33)30(24(20)32)17-19-5-4-16-36-19/h3-7,16,18H,2,8-15,17H2,1H3
• InChIKey: ARPJCTODSDWVRO-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-4-carbonyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[1,3-dioxo-2-(thiophen-2-ylmethyl)isoindol-4-yl]piperidine-4-carbonyl}piperazine-1-carboxylate
• 别名: ethyl 4-({1-[1,3-dioxo-2-(2-thienylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-4-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): 2.42601
• LogD (pH = 7.4): 2.426129
• Log P: 2.4261305
• 摩尔折射率: 136.8336 cm^3
• 极化性: 51.048813 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: 3.72
• LOG S: -5.67
• 极化表面积: 90.47 Å^2
• 可自由旋转的化学键: 4