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

• ChemBase编号: 573833
• 分子式: C18H31N5O2S
• 平均质量: 381.53604
• 单一同位素质量: 381.21984626
• SMILES: c1(ncc(s1)CN1CC(N2CCN(C(=O)OCC)CC2)CCC1)N(C)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C18H31N5O2S/c1-4-25-18(24)23-10-8-22(9-11-23)15-6-5-7-21(13-15)14-16-12-19-17(26-16)20(2)3/h12,15H,4-11,13-14H2,1-3H3
• InChIKey: FVSKYQRCDWVRKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7920585
• LogD (pH = 7.4): 0.9768933
• Log P: 2.0324907
• 摩尔折射率: 105.4189 cm^3
• 极化性: 40.380947 Å^3
• 极化表面积: 52.15 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: 5
• 质子供体: 0
• Log P: 2.82
• LOG S: -2.56
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 3