5-(4-fluorophenyl)-2-methyl-4-[1-(pyridin-3-ylmethyl)piperidin-3-yl]pyrimidine

• ChemBase编号: 325397
• 分子式: C22H23FN4
• 平均质量: 362.4432232
• 单一同位素质量: 362.19067498
• SMILES: c1(c(cnc(n1)C)c1ccc(cc1)F)C1CN(Cc2cnccc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cnc(nc1C1CCCN(C1)Cc1cccnc1)C
• InChI: InChI=1S/C22H23FN4/c1-16-25-13-21(18-6-8-20(23)9-7-18)22(26-16)19-5-3-11-27(15-19)14-17-4-2-10-24-12-17/h2,4,6-10,12-13,19H,3,5,11,14-15H2,1H3
• InChIKey: RXLQEDLJPGKMFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-fluorophenyl)-2-methyl-4-[1-(pyridin-3-ylmethyl)piperidin-3-yl]pyrimidine
• IUPAC传统名: 5-(4-fluorophenyl)-2-methyl-4-[1-(pyridin-3-ylmethyl)piperidin-3-yl]pyrimidine
• 别名: 5-(4-fluorophenyl)-2-methyl-4-[1-(3-pyridinylmethyl)-3-piperidinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.668333
• LogD (pH = 7.4): 2.441899
• Log P: 3.6215744
• 摩尔折射率: 105.3188 cm^3
• 极化性: 41.3762 Å^3
• 极化表面积: 41.91 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: 3.01
• LOG S: -4.31
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4