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

• ChemBase编号: 427771
• 分子式: C20H29N5O2S
• 平均质量: 403.54156
• 单一同位素质量: 403.20419619
• SMILES: n1(c2nccs2)c(CN2CC(N3CCN(C(=O)OCC)CC3)CCC2)ccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1cccn1c1nccs1
• InChI: InChI=1S/C20H29N5O2S/c1-2-27-20(26)24-12-10-23(11-13-24)17-5-3-8-22(15-17)16-18-6-4-9-25(18)19-21-7-14-28-19/h4,6-7,9,14,17H,2-3,5,8,10-13,15-16H2,1H3
• InChIKey: QXOZWPLWSWGTOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(1-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperidin-3-yl)piperazine-1-carboxylate
• 别名: ethyl 4-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-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): -0.18183823
• LogD (pH = 7.4): 1.5986043
• Log P: 2.6735272
• 摩尔折射率: 120.8361 cm^3
• 极化性: 42.86621 Å^3
• 极化表面积: 53.84 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: 3.27
• LOG S: -2.8
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 4