5-chloro-4-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-2-methylpyrimidine

• ChemBase编号: 488386
• 分子式: C17H18ClFN4O
• 平均质量: 348.8024232
• 单一同位素质量: 348.11531712
• SMILES: c1(C(=O)N2CCN(Cc3cc(F)ccc3)CC2)nc(ncc1Cl)C
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)c1nc(C)ncc1Cl
• InChI: InChI=1S/C17H18ClFN4O/c1-12-20-10-15(18)16(21-12)17(24)23-7-5-22(6-8-23)11-13-3-2-4-14(19)9-13/h2-4,9-10H,5-8,11H2,1H3
• InChIKey: RAGYPFPSIMVBAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-4-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-2-methylpyrimidine
• IUPAC传统名: 5-chloro-4-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-2-methylpyrimidine
• 别名: 5-chloro-4-{[4-(3-fluorobenzyl)-1-piperazinyl]carbonyl}-2-methylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8708845
• LogD (pH = 7.4): 2.439767
• Log P: 2.4550238
• 摩尔折射率: 91.5304 cm^3
• 极化性: 34.371014 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: 4
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.56
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3