1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 639825
• 分子式: C20H24FN5O
• 平均质量: 369.4358632
• 单一同位素质量: 369.19648863
• SMILES: N1(C(=O)CN2CCN(c3ncccn3)CC2)C(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1C(=O)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H24FN5O/c21-17-6-4-16(5-7-17)18-3-1-10-26(18)19(27)15-24-11-13-25(14-12-24)20-22-8-2-9-23-20/h2,4-9,18H,1,3,10-15H2
• InChIKey: FRQVMSLQGINXMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethanone
• 别名: 2-(4-{2-[2-(4-fluorophenyl)-1-pyrrolidinyl]-2-oxoethyl}-1-piperazinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3998735
• LogD (pH = 7.4): 2.111215
• Log P: 2.1348174
• 摩尔折射率: 102.8874 cm^3
• 极化性: 38.633392 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.51
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4