7-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)-1H-indole

• ChemBase编号: 381320
• 分子式: C18H22N4S
• 平均质量: 326.45908
• 单一同位素质量: 326.15651772
• SMILES: n1c(csc1C)CN1CCN(Cc2c3[nH]ccc3ccc2)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)Cc1cccc2c1[nH]cc2
• InChI: InChI=1S/C18H22N4S/c1-14-20-17(13-23-14)12-22-9-7-21(8-10-22)11-16-4-2-3-15-5-6-19-18(15)16/h2-6,13,19H,7-12H2,1H3
• InChIKey: PLPIRDIWNLTFOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)-1H-indole
• IUPAC传统名: 7-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)-1H-indole
• 别名: 7-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)-1H-indole

理论计算性质

JChem

• Acid pKa: 16.126268
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.21403193
• LogD (pH = 7.4): 1.5604775
• Log P: 2.4483266
• 摩尔折射率: 95.4768 cm^3
• 极化性: 38.05212 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 1.26
• LOG S: -1.64
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4