5-{4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl}-2-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 689838
• 分子式: C20H24FN5O
• 平均质量: 369.4358632
• 单一同位素质量: 369.19648863
• SMILES: c1(ncc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)cn1)N1CCCC1
• Canonical SMILES: O=C(c1cnc(nc1)N1CCCC1)N1CCN(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H24FN5O/c21-18-5-3-16(4-6-18)15-24-9-11-25(12-10-24)19(27)17-13-22-20(23-14-17)26-7-1-2-8-26/h3-6,13-14H,1-2,7-12,15H2
• InChIKey: QXVJURBNDAQRBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl}-2-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 5-{4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl}-2-(pyrrolidin-1-yl)pyrimidine
• 别名: 5-{[4-(4-fluorobenzyl)piperazin-1-yl]carbonyl}-2-pyrrolidin-1-ylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.590258
• LogD (pH = 7.4): 2.2352896
• Log P: 2.2546499
• 摩尔折射率: 104.3888 cm^3
• 极化性: 38.424366 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: 1.77
• LOG S: -3.4
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4