3-{[1-(3-cyanopyridin-2-yl)piperidin-4-yl]amino}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase编号: 318627
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: c1(NC(=O)CCNC2CCN(c3c(C#N)cccn3)CC2)nccs1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)NCCC(=O)Nc1nccs1
• InChI: InChI=1S/C17H20N6OS/c18-12-13-2-1-6-20-16(13)23-9-4-14(5-10-23)19-7-3-15(24)22-17-21-8-11-25-17/h1-2,6,8,11,14,19H,3-5,7,9-10H2,(H,21,22,24)
• InChIKey: OFGAIQBERQMPGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(3-cyanopyridin-2-yl)piperidin-4-yl]amino}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC传统名: 3-{[1-(3-cyanopyridin-2-yl)piperidin-4-yl]amino}-N-(1,3-thiazol-2-yl)propanamide
• 别名: 3-{[1-(3-cyanopyridin-2-yl)piperidin-4-yl]amino}-N-1,3-thiazol-2-ylpropanamide

理论计算性质

JChem

• Log P: 1.2051932
• 摩尔折射率: 98.2642 cm^3
• 极化性: 36.543568 Å^3
• 极化表面积: 93.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.809962
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7479846
• LogD (pH = 7.4): -0.8110864

Provided by Chembridge

• Log P: 1.0
• LOG S: -2.92
• 极化表面积: 93.94 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2