ethyl 4-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-3-yl]piperazine-1-carboxylate

• ChemBase编号: 594135
• 分子式: C19H29N5O2S
• 平均质量: 391.53086
• 单一同位素质量: 391.20419619
• SMILES: c12n(c(c(n1)C)CN1CC(N3CCN(C(=O)OCC)CC3)CCC1)ccs2
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C19H29N5O2S/c1-3-26-19(25)23-9-7-22(8-10-23)16-5-4-6-21(13-16)14-17-15(2)20-18-24(17)11-12-27-18/h11-12,16H,3-10,13-14H2,1-2H3
• InChIKey: AXTRYXSXSQUXII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-3-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-3-yl]piperazine-1-carboxylate
• 别名: ethyl 4-{1-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-3-piperidinyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3342527
• LogD (pH = 7.4): 0.45720455
• Log P: 1.3203409
• 摩尔折射率: 118.4479 cm^3
• 极化性: 41.19623 Å^3
• 极化表面积: 53.32 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: 6
• 质子供体: 0
• Log P: 3.0
• LOG S: -2.85
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 3