N-methyl-3-[1-(pyrazin-2-yl)piperidin-3-yl]-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 399980
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: N1(c2nccnc2)CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CN(C(=O)CCC1CCCN(C1)c1nccnc1)CCc1ccccn1
• InChI: InChI=1S/C20H27N5O/c1-24(14-9-18-6-2-3-10-22-18)20(26)8-7-17-5-4-13-25(16-17)19-15-21-11-12-23-19/h2-3,6,10-12,15,17H,4-5,7-9,13-14,16H2,1H3
• InChIKey: STZJNTPNTVLLBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[1-(pyrazin-2-yl)piperidin-3-yl]-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: N-methyl-3-[1-(pyrazin-2-yl)piperidin-3-yl]-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: N-methyl-3-[1-(2-pyrazinyl)-3-piperidinyl]-N-[2-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4462453
• LogD (pH = 7.4): 1.4897459
• Log P: 1.4903316
• 摩尔折射率: 102.2158 cm^3
• 极化性: 39.105816 Å^3
• 极化表面积: 62.22 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: 4
• 质子供体: 0
• Log P: 1.41
• LOG S: -4.06
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 7