2-(1H-indol-3-yl)-N-[1-(pyrazin-2-yl)piperidin-3-yl]acetamide

• ChemBase编号: 662053
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)NC1CN(c2nccnc2)CCC1
• Canonical SMILES: O=C(Cc1c[nH]c2c1cccc2)NC1CCCN(C1)c1cnccn1
• InChI: InChI=1S/C19H21N5O/c25-19(10-14-11-22-17-6-2-1-5-16(14)17)23-15-4-3-9-24(13-15)18-12-20-7-8-21-18/h1-2,5-8,11-12,15,22H,3-4,9-10,13H2,(H,23,25)
• InChIKey: JZPIFWZFOPEJDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-3-yl)-N-[1-(pyrazin-2-yl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-(1H-indol-3-yl)-N-[1-(pyrazin-2-yl)piperidin-3-yl]acetamide
• 别名: 2-(1H-indol-3-yl)-N-(1-pyrazin-2-ylpiperidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.235169
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6608216
• LogD (pH = 7.4): 1.6609302
• Log P: 1.6609315
• 摩尔折射率: 96.8995 cm^3
• 极化性: 37.844135 Å^3
• 极化表面积: 73.91 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: 3
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.29
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4