ethyl 4-(1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-3-yl)piperazine-1-carboxylate

• ChemBase编号: 338363
• 分子式: C22H33N3O3S
• 平均质量: 419.58072
• 单一同位素质量: 419.22426293
• SMILES: N1(C(=O)OCC)CCN(C2CN(Cc3sc(C#CC(O)(C)C)cc3)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C22H33N3O3S/c1-4-28-21(26)25-14-12-24(13-15-25)18-6-5-11-23(16-18)17-20-8-7-19(29-20)9-10-22(2,3)27/h7-8,18,27H,4-6,11-17H2,1-3H3
• InChIKey: YSJQUYTUQIMNFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-3-yl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-3-yl)piperazine-1-carboxylate
• 别名: ethyl 4-(1-{[5-(3-hydroxy-3-methyl-1-butyn-1-yl)-2-thienyl]methyl}-3-piperidinyl)-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.649414
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14781317
• LogD (pH = 7.4): 1.5617383
• Log P: 2.8979313
• 摩尔折射率: 114.7033 cm^3
• 极化性: 45.15364 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.89
• LOG S: -5.05
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5