3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(pyrimidin-2-yloxy)piperidin-1-yl]propan-1-one

• ChemBase编号: 458083
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: N1(C(=O)CCc2c(ncs2)C)CCC(Oc2ncccn2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ncccn1)CCc1scnc1C
• InChI: InChI=1S/C16H20N4O2S/c1-12-14(23-11-19-12)3-4-15(21)20-9-5-13(6-10-20)22-16-17-7-2-8-18-16/h2,7-8,11,13H,3-6,9-10H2,1H3
• InChIKey: LXTMDZKOULHCOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(pyrimidin-2-yloxy)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(pyrimidin-2-yloxy)piperidin-1-yl]propan-1-one
• 别名: 2-({1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-4-yl}oxy)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0257179
• LogD (pH = 7.4): 1.0260572
• Log P: 1.0260615
• 摩尔折射率: 87.9147 cm^3
• 极化性: 33.613716 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.58
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 5