4-{1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl}-2-methylpyrimidine

• ChemBase编号: 381395
• 分子式: C17H19ClFN3
• 平均质量: 319.8042632
• 单一同位素质量: 319.12515352
• SMILES: n1c(C2CCN(Cc3c(cc(cc3)F)Cl)CC2)ccnc1C
• Canonical SMILES: Fc1ccc(c(c1)Cl)CN1CCC(CC1)c1ccnc(n1)C
• InChI: InChI=1S/C17H19ClFN3/c1-12-20-7-4-17(21-12)13-5-8-22(9-6-13)11-14-2-3-15(19)10-16(14)18/h2-4,7,10,13H,5-6,8-9,11H2,1H3
• InChIKey: HGPAMCWFJBCUHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl}-2-methylpyrimidine
• IUPAC传统名: 4-{1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl}-2-methylpyrimidine
• 别名: 4-[1-(2-chloro-4-fluorobenzyl)piperidin-4-yl]-2-methylpyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7283444
• LogD (pH = 7.4): 3.320891
• Log P: 3.6166358
• 摩尔折射率: 87.2983 cm^3
• 极化性: 33.198772 Å^3
• 极化表面积: 29.02 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: 1.78
• LOG S: -2.04
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3