N-[1-(1H-indol-5-yl)ethyl]-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide

• ChemBase编号: 329584
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(c(C(=O)NC(c2cc3c([nH]cc3)cc2)C)nccn1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nccnc1C(=O)N1CCCCC1)NC(c1ccc2c(c1)cc[nH]2)C
• InChI: InChI=1S/C21H23N5O2/c1-14(15-5-6-17-16(13-15)7-8-22-17)25-20(27)18-19(24-10-9-23-18)21(28)26-11-3-2-4-12-26/h5-10,13-14,22H,2-4,11-12H2,1H3,(H,25,27)
• InChIKey: PQJJYTRAZMKMGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-indol-5-yl)ethyl]-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide
• IUPAC传统名: N-[1-(1H-indol-5-yl)ethyl]-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide
• 别名: N-[1-(1H-indol-5-yl)ethyl]-3-(piperidin-1-ylcarbonyl)pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.57622
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7720864
• LogD (pH = 7.4): 1.772061
• Log P: 1.7720866
• 摩尔折射率: 106.107 cm^3
• 极化性: 41.170208 Å^3
• 极化表面积: 90.98 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: 2
• Log P: 1.37
• LOG S: -3.12
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4