3-[(1-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidin-4-yl)oxy]pyridine

• ChemBase编号: 825454
• 分子式: C21H25N5O2S
• 平均质量: 411.5205
• 单一同位素质量: 411.17289607
• SMILES: c1(c(n2c(n1)scc2)CN1CCC(Oc2cnccc2)CC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCC(CC1)Oc1cccnc1)ccs2)N1CCCC1
• InChI: InChI=1S/C21H25N5O2S/c27-20(25-8-1-2-9-25)19-18(26-12-13-29-21(26)23-19)15-24-10-5-16(6-11-24)28-17-4-3-7-22-14-17/h3-4,7,12-14,16H,1-2,5-6,8-11,15H2
• InChIKey: PYSKUWKDSXAKMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidin-4-yl)oxy]pyridine
• IUPAC传统名: 3-[(1-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidin-4-yl)oxy]pyridine
• 别名: 5-{[4-(3-pyridinyloxy)-1-piperidinyl]methyl}-6-(1-pyrrolidinylcarbonyl)imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.21073134
• LogD (pH = 7.4): 1.0749098
• Log P: 1.1788276
• 摩尔折射率: 123.8007 cm^3
• 极化性: 42.697624 Å^3
• 极化表面积: 62.97 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: 1.17
• LOG S: -2.98
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5