5-[4-(3-chloro-4-fluorophenyl)piperazine-1-carbonyl]-2-(propan-2-yl)pyrimidine

• ChemBase编号: 435267
• 分子式: C18H20ClFN4O
• 平均质量: 362.8290032
• 单一同位素质量: 362.13096718
• SMILES: C(=O)(N1CCN(c2cc(c(cc2)F)Cl)CC1)c1cnc(nc1)C(C)C
• Canonical SMILES: O=C(c1cnc(nc1)C(C)C)N1CCN(CC1)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C18H20ClFN4O/c1-12(2)17-21-10-13(11-22-17)18(25)24-7-5-23(6-8-24)14-3-4-16(20)15(19)9-14/h3-4,9-12H,5-8H2,1-2H3
• InChIKey: HTMICIBUQPXDKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(3-chloro-4-fluorophenyl)piperazine-1-carbonyl]-2-(propan-2-yl)pyrimidine
• IUPAC传统名: 5-[4-(3-chloro-4-fluorophenyl)piperazine-1-carbonyl]-2-isopropylpyrimidine
• 别名: 5-{[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]carbonyl}-2-isopropylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5239363
• LogD (pH = 7.4): 3.5239651
• Log P: 3.5239654
• 摩尔折射率: 96.9897 cm^3
• 极化性: 35.813072 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.5
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3