3-ethyl-2-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]-1H-indole

• ChemBase编号: 341807
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1([nH]c2c(c1CC)cccc2)C(=O)N1CCC(Oc2ncccn2)CC1
• Canonical SMILES: CCc1c([nH]c2c1cccc2)C(=O)N1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C20H22N4O2/c1-2-15-16-6-3-4-7-17(16)23-18(15)19(25)24-12-8-14(9-13-24)26-20-21-10-5-11-22-20/h3-7,10-11,14,23H,2,8-9,12-13H2,1H3
• InChIKey: DLLNGTRVHBXFLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-2-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]-1H-indole
• IUPAC传统名: 3-ethyl-2-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]-1H-indole
• 别名: 3-ethyl-2-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]carbonyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 13.403688
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.655468
• LogD (pH = 7.4): 2.6554778
• Log P: 2.6554782
• 摩尔折射率: 100.1305 cm^3
• 极化性: 38.94413 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.92
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4