1-[5-({8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)imidazo[2,1-b][1,3]thiazole-6-carbonyl]piperidine

• ChemBase编号: 845276
• 分子式: C24H27N5O2S
• 平均质量: 449.56848
• 单一同位素质量: 449.18854613
• SMILES: c1(c(n2c(n1)scc2)CN1Cc2c([nH]c3c2cc(cc3)OC)CC1)C(=O)N1CCCCC1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)Cc1c(nc2n1ccs2)C(=O)N1CCCCC1
• InChI: InChI=1S/C24H27N5O2S/c1-31-16-5-6-19-17(13-16)18-14-27(10-7-20(18)25-19)15-21-22(26-24-29(21)11-12-32-24)23(30)28-8-3-2-4-9-28/h5-6,11-13,25H,2-4,7-10,14-15H2,1H3
• InChIKey: QIYYYMFFNFHEDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-({8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)imidazo[2,1-b][1,3]thiazole-6-carbonyl]piperidine
• IUPAC传统名: 1-[5-({8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)imidazo[2,1-b][1,3]thiazole-6-carbonyl]piperidine
• 别名: 8-methoxy-2-{[6-(1-piperidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 16.23928
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2179024
• LogD (pH = 7.4): 2.5783849
• Log P: 2.5856094
• 摩尔折射率: 138.0342 cm^3
• 极化性: 48.680225 Å^3
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.86
• LOG S: -5.02
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 3