3-(1-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}piperidin-3-yl)-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 750171
• 分子式: C18H27N3O2S2
• 平均质量: 381.55588
• 单一同位素质量: 381.15446912
• SMILES: c1(nc(cs1)C)SCC(=O)N1CC(CCC(=O)N2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCC(=O)N1CCCC1)CSc1scc(n1)C
• InChI: InChI=1S/C18H27N3O2S2/c1-14-12-24-18(19-14)25-13-17(23)21-10-4-5-15(11-21)6-7-16(22)20-8-2-3-9-20/h12,15H,2-11,13H2,1H3
• InChIKey: LZDZDAPFHYNPJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}piperidin-3-yl)-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-(1-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}piperidin-3-yl)-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-3-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine

理论计算性质

JChem

• Acid pKa: 18.758701
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.713336
• LogD (pH = 7.4): 1.7133758
• Log P: 1.7133764
• 摩尔折射率: 102.5755 cm^3
• 极化性: 39.71326 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 1.28
• LOG S: -3.63
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6