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

• ChemBase编号: 598893
• 分子式: C20H33N5O3S
• 平均质量: 423.57272
• 单一同位素质量: 423.23041094
• SMILES: c1(ncc(s1)CN1CC(N2CCN(C(=O)OCC)CC2)CCC1)N1CCOCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C20H33N5O3S/c1-2-28-20(26)25-8-6-23(7-9-25)17-4-3-5-22(15-17)16-18-14-21-19(29-18)24-10-12-27-13-11-24/h14,17H,2-13,15-16H2,1H3
• InChIKey: LXUOHUBPNKWQKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.99994534
• LogD (pH = 7.4): 0.77040994
• Log P: 1.8139902
• 摩尔折射率: 114.4934 cm^3
• 极化性: 44.05091 Å^3
• 极化表面积: 61.38 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: 6
• 质子供体: 0
• Log P: 2.48
• LOG S: -2.24
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4