ethyl 1-[6-(1-benzothiophen-3-yl)-3-(4-formylpiperazine-1-carbonyl)pyridin-2-yl]piperidine-3-carboxylate

• ChemBase编号: 417805
• 分子式: C27H30N4O4S
• 平均质量: 506.6165
• 单一同位素质量: 506.19877646
• SMILES: c1(c(C(=O)N2CCN(C=O)CC2)ccc(c2csc3c2cccc3)n1)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)c1nc(ccc1C(=O)N1CCN(CC1)C=O)c1csc2c1cccc2
• InChI: InChI=1S/C27H30N4O4S/c1-2-35-27(34)19-6-5-11-31(16-19)25-21(26(33)30-14-12-29(18-32)13-15-30)9-10-23(28-25)22-17-36-24-8-4-3-7-20(22)24/h3-4,7-10,17-19H,2,5-6,11-16H2,1H3
• InChIKey: KIKAQSXDLGEKBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[6-(1-benzothiophen-3-yl)-3-(4-formylpiperazine-1-carbonyl)pyridin-2-yl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[6-(1-benzothiophen-3-yl)-3-(4-formylpiperazine-1-carbonyl)pyridin-2-yl]piperidine-3-carboxylate
• 别名: ethyl 1-{6-(1-benzothien-3-yl)-3-[(4-formyl-1-piperazinyl)carbonyl]-2-pyridinyl}-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4082196
• LogD (pH = 7.4): 3.422024
• Log P: 3.422203
• 摩尔折射率: 139.1957 cm^3
• 极化性: 54.98222 Å^3
• 极化表面积: 83.05 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: 4.46
• LOG S: -5.63
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 4