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

• ChemBase编号: 554714
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1CCN(CC1)C1CCNC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1CCN(CC1)C1CNCC1
• InChI: InChI=1S/C19H28N4O/c1-14-17-11-16(24-2)3-4-18(17)21-19(14)13-22-7-9-23(10-8-22)15-5-6-20-12-15/h3-4,11,15,20-21H,5-10,12-13H2,1-2H3
• InChIKey: RVDOFQQQFXMXRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-3-methyl-2-{[4-(pyrrolidin-3-yl)piperazin-1-yl]methyl}-1H-indole
• IUPAC传统名: 5-methoxy-3-methyl-2-{[4-(pyrrolidin-3-yl)piperazin-1-yl]methyl}-1H-indole
• 别名: 5-methoxy-3-methyl-2-[(4-pyrrolidin-3-ylpiperazin-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: 2
• LogD (pH = 5.5): -3.7650168
• LogD (pH = 7.4): -1.8056064
• Log P: 1.7200738
• 摩尔折射率: 98.4102 cm^3
• 极化性: 39.551678 Å^3
• 极化表面积: 43.53 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: 4
• 质子供体: 2
• Log P: 0.74
• LOG S: -1.22
• 极化表面积: 43.53 Å^2
• 可自由旋转的化学键: 4