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

• ChemBase编号: 719863
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(c(C(=O)NCCc2c[nH]c3c2cccc3)nccn1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nccnc1C(=O)N1CCCCC1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H23N5O2/c27-20(24-9-8-15-14-25-17-7-3-2-6-16(15)17)18-19(23-11-10-22-18)21(28)26-12-4-1-5-13-26/h2-3,6-7,10-11,14,25H,1,4-5,8-9,12-13H2,(H,24,27)
• InChIKey: JKGMNTGVORHVGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.484682
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6441724
• LogD (pH = 7.4): 1.6441412
• Log P: 1.6441728
• 摩尔折射率: 106.4432 cm^3
• 极化性: 41.173187 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.95
• LOG S: -2.76
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5