2-[1-(propan-2-yl)piperidin-4-yl]-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 399752
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: n1c(scc1CNC(=O)CC1CCN(CC1)C(C)C)c1ncccn1
• Canonical SMILES: CC(N1CCC(CC1)CC(=O)NCc1csc(n1)c1ncccn1)C
• InChI: InChI=1S/C18H25N5OS/c1-13(2)23-8-4-14(5-9-23)10-16(24)21-11-15-12-25-18(22-15)17-19-6-3-7-20-17/h3,6-7,12-14H,4-5,8-11H2,1-2H3,(H,21,24)
• InChIKey: DJNITQZYOIJNOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(propan-2-yl)piperidin-4-yl]-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-(1-isopropylpiperidin-4-yl)-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• 别名: 2-(1-isopropyl-4-piperidinyl)-N-{[2-(2-pyrimidinyl)-1,3-thiazol-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.139984
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5038464
• LogD (pH = 7.4): -0.0065439697
• Log P: 1.9211801
• 摩尔折射率: 120.171 cm^3
• 极化性: 38.217712 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: 1.33
• LOG S: -2.96
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6