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

• ChemBase编号: 732104
• 分子式: C20H24N4
• 平均质量: 320.43136
• 单一同位素质量: 320.20009679
• SMILES: c1(n(c2c(c1)cccc2)C)CN1CCC(c2ncncc2C)CC1
• Canonical SMILES: Cc1cncnc1C1CCN(CC1)Cc1cc2c(n1C)cccc2
• InChI: InChI=1S/C20H24N4/c1-15-12-21-14-22-20(15)16-7-9-24(10-8-16)13-18-11-17-5-3-4-6-19(17)23(18)2/h3-6,11-12,14,16H,7-10,13H2,1-2H3
• InChIKey: FWZJEAQZDXIOJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.21051821
• LogD (pH = 7.4): 1.9466076
• Log P: 3.148065
• 摩尔折射率: 98.5546 cm^3
• 极化性: 38.690186 Å^3
• 极化表面积: 33.95 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: 0
• Log P: 2.07
• LOG S: -2.3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3