6-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-1H-indole

• ChemBase编号: 424413
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: C(=O)(N1CCN(c2c(cncc2)C)CCC1)c1cc2[nH]ccc2cc1
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]cc2)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C20H22N4O/c1-15-14-21-7-6-19(15)23-9-2-10-24(12-11-23)20(25)17-4-3-16-5-8-22-18(16)13-17/h3-8,13-14,22H,2,9-12H2,1H3
• InChIKey: DCYJJXTZSLOTID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-1H-indole
• IUPAC传统名: 6-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-1H-indole
• 别名: 6-{[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]carbonyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 15.056121
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4794829
• LogD (pH = 7.4): 1.5396816
• Log P: 2.4639487
• 摩尔折射率: 100.3146 cm^3
• 极化性: 38.456654 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.91
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2