5-methoxy-3-methyl-2-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)-1H-indole

• ChemBase编号: 439866
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C20H26N4OS/c1-14-18-10-17(25-3)4-5-19(18)22-20(14)12-24-8-6-23(7-9-24)11-16-13-26-15(2)21-16/h4-5,10,13,22H,6-9,11-12H2,1-3H3
• InChIKey: LJOQPDSPFJKTLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-3-methyl-2-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)-1H-indole
• IUPAC传统名: 5-methoxy-3-methyl-2-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)-1H-indole
• 别名: 5-methoxy-3-methyl-2-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)-1H-indole

理论计算性质

JChem

• Acid pKa: 17.042706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6920889
• LogD (pH = 7.4): 2.3462546
• Log P: 2.724078
• 摩尔折射率: 106.8587 cm^3
• 极化性: 42.315525 Å^3
• 极化表面积: 44.39 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: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.29
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5