1-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-4-yl)-3-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 578320
• 分子式: C21H29N5O2S
• 平均质量: 415.55226
• 单一同位素质量: 415.20419619
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)C(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C21H29N5O2S/c27-19(23-7-1-2-8-23)16-4-3-9-25(14-16)17-5-10-24(11-6-17)20(28)18-15-26-12-13-29-21(26)22-18/h12-13,15-17H,1-11,14H2
• InChIKey: FJUOOVULURWENQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-4-yl)-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-4-yl)-3-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1'-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5791123
• LogD (pH = 7.4): -1.2208798
• Log P: 0.77912474
• 摩尔折射率: 124.8478 cm^3
• 极化性: 43.028873 Å^3
• 极化表面积: 61.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.93
• 极化表面积: 61.16 Å^2
• 可自由旋转的化学键: 3