5-{[4-(2-fluorophenoxy)piperidin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine

• ChemBase编号: 471105
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: c1(ncc(CN2CCC(Oc3c(F)cccc3)CC2)cn1)c1ncccc1
• Canonical SMILES: Fc1ccccc1OC1CCN(CC1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C21H21FN4O/c22-18-5-1-2-7-20(18)27-17-8-11-26(12-9-17)15-16-13-24-21(25-14-16)19-6-3-4-10-23-19/h1-7,10,13-14,17H,8-9,11-12,15H2
• InChIKey: SAARTJCGZCGCKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(2-fluorophenoxy)piperidin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine
• IUPAC传统名: 5-{[4-(2-fluorophenoxy)piperidin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine
• 别名: 5-{[4-(2-fluorophenoxy)piperidin-1-yl]methyl}-2-pyridin-2-ylpyrimidine

理论计算性质

JChem

• 极化性: 39.690716 Å^3
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1596082
• LogD (pH = 7.4): 2.8426511
• Log P: 3.262299
• 摩尔折射率: 112.3478 cm^3

Provided by Chembridge

• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.38