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

• ChemBase编号: 655920
• 分子式: C25H23FN4S
• 平均质量: 430.5403232
• 单一同位素质量: 430.16274598
• SMILES: n1c(c(c2c(F)cccc2)cnc1c1cnccc1)C1CN(Cc2cscc2)CCC1
• Canonical SMILES: Fc1ccccc1c1cnc(nc1C1CCCN(C1)Cc1ccsc1)c1cccnc1
• InChI: InChI=1S/C25H23FN4S/c26-23-8-2-1-7-21(23)22-14-28-25(19-5-3-10-27-13-19)29-24(22)20-6-4-11-30(16-20)15-18-9-12-31-17-18/h1-3,5,7-10,12-14,17,20H,4,6,11,15-16H2
• InChIKey: DPWXNTYRGYRSID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8667034
• LogD (pH = 7.4): 3.484028
• Log P: 5.202415
• 摩尔折射率: 133.2113 cm^3
• 极化性: 48.548897 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.36
• LOG S: -5.41
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5