7-{[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methyl}-1H-indole

• ChemBase编号: 448397
• 分子式: C19H22N4
• 平均质量: 306.40478
• 单一同位素质量: 306.18444672
• SMILES: c1(c2[nH]ccc2ccc1)CN1CCC(c2ncncc2C)CC1
• Canonical SMILES: Cc1cncnc1C1CCN(CC1)Cc1cccc2c1[nH]cc2
• InChI: InChI=1S/C19H22N4/c1-14-11-20-13-22-18(14)16-6-9-23(10-7-16)12-17-4-2-3-15-5-8-21-19(15)17/h2-5,8,11,13,16,21H,6-7,9-10,12H2,1H3
• InChIKey: HBWMXUFDIMKAPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methyl}-1H-indole
• IUPAC传统名: 7-{[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methyl}-1H-indole
• 别名: 7-{[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 16.126284
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2908978
• LogD (pH = 7.4): 1.1891311
• Log P: 3.0043879
• 摩尔折射率: 93.7804 cm^3
• 极化性: 36.927574 Å^3
• 极化表面积: 44.81 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: 1.67
• LOG S: -1.85
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3