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

• ChemBase编号: 547230
• 分子式: C19H22N4
• 平均质量: 306.40478
• 单一同位素质量: 306.18444672
• SMILES: n1c(C2CCN(Cc3c4c([nH]cc4)ccc3)CC2)ccnc1C
• Canonical SMILES: Cc1nccc(n1)C1CCN(CC1)Cc1cccc2c1cc[nH]2
• InChI: InChI=1S/C19H22N4/c1-14-20-10-6-18(22-14)15-7-11-23(12-8-15)13-16-3-2-4-19-17(16)5-9-21-19/h2-6,9-10,15,21H,7-8,11-13H2,1H3
• InChIKey: JNNJWLXEFOHDSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.340813
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4040454
• LogD (pH = 7.4): 1.0895603
• Log P: 3.0246756
• 摩尔折射率: 93.3636 cm^3
• 极化性: 36.927 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: 1.49
• LOG S: -1.7
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3