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

• ChemBase编号: 413162
• 分子式: C20H33N5O2S
• 平均质量: 407.57332
• 单一同位素质量: 407.23549632
• SMILES: c1(ncc(s1)CN1CC(N2CCN(C(=O)OCC)CC2)CCC1)N1CCCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C20H33N5O2S/c1-2-27-20(26)25-12-10-23(11-13-25)17-6-5-7-22(15-17)16-18-14-21-19(28-18)24-8-3-4-9-24/h14,17H,2-13,15-16H2,1H3
• InChIKey: VGSKMYIOTHBTDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)piperazine-1-carboxylate
• 别名: ethyl 4-(1-{[2-(1-pyrrolidinyl)-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): -0.37996104
• LogD (pH = 7.4): 1.3898368
• Log P: 2.4382882
• 摩尔折射率: 112.9599 cm^3
• 极化性: 43.33241 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: 3.46
• LOG S: -3.29
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 4