ethyl 4-{1-[2-(methylsulfanyl)acetyl]piperidin-3-yl}piperazine-1-carboxylate

• ChemBase编号: 431952
• 分子式: C15H27N3O3S
• 平均质量: 329.45818
• 单一同位素质量: 329.17731274
• SMILES: N1(C(=O)CSC)CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)CSC
• InChI: InChI=1S/C15H27N3O3S/c1-3-21-15(20)17-9-7-16(8-10-17)13-5-4-6-18(11-13)14(19)12-22-2/h13H,3-12H2,1-2H3
• InChIKey: YHIPTJLXBPHFIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[2-(methylsulfanyl)acetyl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[2-(methylsulfanyl)acetyl]piperidin-3-yl}piperazine-1-carboxylate
• 别名: ethyl 4-{1-[(methylthio)acetyl]-3-piperidinyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.38831902
• LogD (pH = 7.4): 0.5232863
• Log P: 0.5649605
• 摩尔折射率: 88.6633 cm^3
• 极化性: 34.63023 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.8
• LOG S: -1.86
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2