1-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl}-N-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 487027
• 分子式: C19H30N4O2S2
• 平均质量: 410.5971
• 单一同位素质量: 410.18101822
• SMILES: c1(nc(sc1)SC)C(=O)N1CCC(N2CCC(C(=O)NC(C)C)CC2)CC1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCC(CC1)N1CCC(CC1)C(=O)NC(C)C
• InChI: InChI=1S/C19H30N4O2S2/c1-13(2)20-17(24)14-4-8-22(9-5-14)15-6-10-23(11-7-15)18(25)16-12-27-19(21-16)26-3/h12-15H,4-11H2,1-3H3,(H,20,24)
• InChIKey: IOGMBYZTRNKXQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl}-N-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-isopropyl-1-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-isopropyl-1'-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.036263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3487077
• LogD (pH = 7.4): 0.1714877
• Log P: 1.9183817
• 摩尔折射率: 111.7177 cm^3
• 极化性: 42.96002 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.08
• LOG S: -4.1
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3