N-[2-(dimethylamino)ethyl]-N-methyl-3-{[1-(pyrazin-2-yl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 719264
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: C(=O)(c1cc(OC2CCN(c3nccnc3)CC2)ccc1)N(CCN(C)C)C
• Canonical SMILES: CN(CCN(C(=O)c1cccc(c1)OC1CCN(CC1)c1cnccn1)C)C
• InChI: InChI=1S/C21H29N5O2/c1-24(2)13-14-25(3)21(27)17-5-4-6-19(15-17)28-18-7-11-26(12-8-18)20-16-22-9-10-23-20/h4-6,9-10,15-16,18H,7-8,11-14H2,1-3H3
• InChIKey: AJXNYKOEKBBTEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-methyl-3-{[1-(pyrazin-2-yl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-methyl-3-{[1-(pyrazin-2-yl)piperidin-4-yl]oxy}benzamide
• 别名: N-[2-(dimethylamino)ethyl]-N-methyl-3-[(1-pyrazin-2-ylpiperidin-4-yl)oxy]benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6455548
• LogD (pH = 7.4): 0.109867655
• Log P: 1.2092506
• 摩尔折射率: 111.3614 cm^3
• 极化性: 41.991566 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.33
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7