4-[4-(2-chlorophenyl)piperidin-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine

• ChemBase编号: 695751
• 分子式: C19H19ClN4S
• 平均质量: 370.89896
• 单一同位素质量: 370.10189531
• SMILES: c1(nc(sc1)C)c1nc(C2(c3c(Cl)cccc3)CCNCC2)ccn1
• Canonical SMILES: Cc1scc(n1)c1nccc(n1)C1(CCNCC1)c1ccccc1Cl
• InChI: InChI=1S/C19H19ClN4S/c1-13-23-16(12-25-13)18-22-9-6-17(24-18)19(7-10-21-11-8-19)14-4-2-3-5-15(14)20/h2-6,9,12,21H,7-8,10-11H2,1H3
• InChIKey: ZKZBWTJZEHRJNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-chlorophenyl)piperidin-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine
• IUPAC传统名: 4-[4-(2-chlorophenyl)piperidin-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine
• 别名: 4-[4-(2-chlorophenyl)-4-piperidinyl]-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7786368
• LogD (pH = 7.4): 1.6942225
• Log P: 4.1055613
• 摩尔折射率: 122.3288 cm^3
• 极化性: 39.750195 Å^3
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.34
• LOG S: -3.75
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 3