ethyl 3-[(3-methoxyphenyl)methyl]-1-[2-(pyridin-4-ylsulfanyl)acetyl]piperidine-3-carboxylate

• ChemBase编号: 372781
• 分子式: C23H28N2O4S
• 平均质量: 428.54442
• 单一同位素质量: 428.17697839
• SMILES: C1(CN(C(=O)CSc2ccncc2)CCC1)(C(=O)OCC)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CSc1ccncc1)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H28N2O4S/c1-3-29-22(27)23(15-18-6-4-7-19(14-18)28-2)10-5-13-25(17-23)21(26)16-30-20-8-11-24-12-9-20/h4,6-9,11-12,14H,3,5,10,13,15-17H2,1-2H3
• InChIKey: PRMBHELMPAICBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-methoxyphenyl)methyl]-1-[2-(pyridin-4-ylsulfanyl)acetyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-methoxyphenyl)methyl]-1-[2-(pyridin-4-ylsulfanyl)acetyl]piperidine-3-carboxylate
• 别名: ethyl 3-(3-methoxybenzyl)-1-[(4-pyridinylthio)acetyl]-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 18.837265
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.797347
• LogD (pH = 7.4): 2.8977964
• Log P: 2.8992853
• 摩尔折射率: 117.9136 cm^3
• 极化性: 46.093075 Å^3
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.84
• LOG S: -3.84
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 6