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

• ChemBase编号: 539846
• 分子式: C23H29N5O2S
• 平均质量: 439.57366
• 单一同位素质量: 439.20419619
• SMILES: c1(c(n2c(n1)scc2)CN1CCC(CC1)OCc1cnccc1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCC(CC1)OCc1cccnc1)ccs2)N1CCCCC1
• InChI: InChI=1S/C23H29N5O2S/c29-22(27-9-2-1-3-10-27)21-20(28-13-14-31-23(28)25-21)16-26-11-6-19(7-12-26)30-17-18-5-4-8-24-15-18/h4-5,8,13-15,19H,1-3,6-7,9-12,16-17H2
• InChIKey: PQZJLEPIXHBUFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidin-4-yl)oxy]methyl}pyridine
• IUPAC传统名: 3-{[(1-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidin-4-yl)oxy]methyl}pyridine
• 别名: 6-(1-piperidinylcarbonyl)-5-{[4-(3-pyridinylmethoxy)-1-piperidinyl]methyl}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): -0.08331711
• LogD (pH = 7.4): 1.4500884
• Log P: 1.6568443
• 摩尔折射率: 133.5056 cm^3
• 极化性: 46.37923 Å^3
• 极化表面积: 62.97 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: 1.09
• LOG S: -3.18
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6