3-(1-methylpiperidin-2-yl)-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}propanamide

• ChemBase编号: 788973
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c1(nc(cs1)CNC(=O)CCC1N(C)CCCC1)c1nccnc1
• Canonical SMILES: O=C(NCc1csc(n1)c1cnccn1)CCC1CCCCN1C
• InChI: InChI=1S/C17H23N5OS/c1-22-9-3-2-4-14(22)5-6-16(23)20-10-13-12-24-17(21-13)15-11-18-7-8-19-15/h7-8,11-12,14H,2-6,9-10H2,1H3,(H,20,23)
• InChIKey: JDNWEAUNHBBYHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methylpiperidin-2-yl)-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• IUPAC传统名: 3-(1-methylpiperidin-2-yl)-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• 别名: 3-(1-methylpiperidin-2-yl)-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.055462
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.426996
• LogD (pH = 7.4): -1.1498338
• Log P: 0.9607069
• 摩尔折射率: 103.7728 cm^3
• 极化性: 37.03272 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.66
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6