ethyl 4-(1-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}piperidin-3-yl)piperazine-1-carboxylate

• ChemBase编号: 438304
• 分子式: C18H28N4O3S2
• 平均质量: 412.56992
• 单一同位素质量: 412.16028278
• SMILES: c1(nc(cs1)C)SCC(=O)N1CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)CSc1scc(n1)C
• InChI: InChI=1S/C18H28N4O3S2/c1-3-25-18(24)21-9-7-20(8-10-21)15-5-4-6-22(11-15)16(23)13-27-17-19-14(2)12-26-17/h12,15H,3-11,13H2,1-2H3
• InChIKey: ISCKXNBACXKPQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(1-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}piperidin-3-yl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(1-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}piperidin-3-yl)piperazine-1-carboxylate
• 别名: ethyl 4-(1-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-3-piperidinyl)-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 18.745642
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.51620996
• LogD (pH = 7.4): 1.3806938
• Log P: 1.417257
• 摩尔折射率: 107.8617 cm^3
• 极化性: 41.966312 Å^3
• 极化表面积: 65.98 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: 2.83
• LOG S: -3.46
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 4