ethyl 4-{3-[(thiophen-2-ylformamido)methyl]piperidin-1-yl}piperidine-1-carboxylate

• ChemBase编号: 672161
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: N1(C(=O)OCC)CCC(N2CC(CNC(=O)c3sccc3)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCCC(C1)CNC(=O)c1cccs1
• InChI: InChI=1S/C19H29N3O3S/c1-2-25-19(24)21-10-7-16(8-11-21)22-9-3-5-15(14-22)13-20-18(23)17-6-4-12-26-17/h4,6,12,15-16H,2-3,5,7-11,13-14H2,1H3,(H,20,23)
• InChIKey: JJMLPRJAFPRYMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{3-[(thiophen-2-ylformamido)methyl]piperidin-1-yl}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{3-[(thiophen-2-ylformamido)methyl]piperidin-1-yl}piperidine-1-carboxylate
• 别名: ethyl 3-{[(2-thienylcarbonyl)amino]methyl}-1,4'-bipiperidine-1'-carboxylate

理论计算性质

JChem

• Acid pKa: 14.156067
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5286316
• LogD (pH = 7.4): 0.015570187
• Log P: 1.7192067
• 摩尔折射率: 103.1878 cm^3
• 极化性: 39.617916 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -5.09
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4