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

• ChemBase编号: 475574
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1CC(c2ncncc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1CCCC(C1)c1ccncn1
• InChI: InChI=1S/C20H24N4O/c1-14-17-10-16(25-2)5-6-19(17)23-20(14)12-24-9-3-4-15(11-24)18-7-8-21-13-22-18/h5-8,10,13,15,23H,3-4,9,11-12H2,1-2H3
• InChIKey: YORXTDFBTRVSDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 17.042734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.06606608
• LogD (pH = 7.4): 1.6536163
• Log P: 2.9226253
• 摩尔折射率: 99.9671 cm^3
• 极化性: 39.40996 Å^3

Provided by Chembridge

• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.35