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

• ChemBase编号: 353121
• 分子式: C24H30N4O2S
• 平均质量: 438.5856
• 单一同位素质量: 438.20894722
• SMILES: c1(c(n2c(n1)scc2)CN1CCC(CC1)OCc1ccccc1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCC(CC1)OCc1ccccc1)ccs2)N1CCCCC1
• InChI: InChI=1S/C24H30N4O2S/c29-23(27-11-5-2-6-12-27)22-21(28-15-16-31-24(28)25-22)17-26-13-9-20(10-14-26)30-18-19-7-3-1-4-8-19/h1,3-4,7-8,15-16,20H,2,5-6,9-14,17-18H2
• InChIKey: TWUGCMBPVZTLAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(benzyloxy)-1-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidine
• IUPAC传统名: 4-(benzyloxy)-1-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidine
• 别名: 5-{[4-(benzyloxy)-1-piperidinyl]methyl}-6-(1-piperidinylcarbonyl)imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1612641
• LogD (pH = 7.4): 2.6575224
• Log P: 2.8745167
• 摩尔折射率: 135.6625 cm^3
• 极化性: 47.26418 Å^3
• 极化表面积: 50.08 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: 2.58
• LOG S: -4.06
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6