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

• ChemBase编号: 328200
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: c1(c2c([nH]c1)c(ccc2)C)CN1CCN(c2c3c(occ3)ccn2)CC1
• Canonical SMILES: Cc1cccc2c1[nH]cc2CN1CCN(CC1)c1nccc2c1cco2
• InChI: InChI=1S/C21H22N4O/c1-15-3-2-4-17-16(13-23-20(15)17)14-24-8-10-25(11-9-24)21-18-6-12-26-19(18)5-7-22-21/h2-7,12-13,23H,8-11,14H2,1H3
• InChIKey: GIKZVBGJAMIQFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.326323
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1245672
• LogD (pH = 7.4): 2.9213524
• Log P: 3.8009744
• 摩尔折射率: 104.2747 cm^3
• 极化性: 41.590355 Å^3
• 极化表面积: 48.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.75
• 极化表面积: 48.3 Å^2
• 可自由旋转的化学键: 3