ethyl 4-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-3-yl}piperazine-1-carboxylate

• ChemBase编号: 388063
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: c1(scc(c1)CN1CC(N2CCN(C(=O)OCC)CC2)CCC1)C(=O)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C19H29N3O3S/c1-3-25-19(24)22-9-7-21(8-10-22)17-5-4-6-20(13-17)12-16-11-18(15(2)23)26-14-16/h11,14,17H,3-10,12-13H2,1-2H3
• InChIKey: DYRFTDKXQKFLSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-3-yl}piperazine-1-carboxylate
• 别名: ethyl 4-{1-[(5-acetyl-3-thienyl)methyl]-3-piperidinyl}-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.91376
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.17690074
• LogD (pH = 7.4): 1.5025835
• Log P: 1.9194936
• 摩尔折射率: 103.8172 cm^3
• 极化性: 40.186504 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.94
• LOG S: -2.27
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4