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

• ChemBase编号: 455605
• 分子式: C25H24N4S
• 平均质量: 412.54986
• 单一同位素质量: 412.17216779
• SMILES: n1c(c(cnc1c1ccncc1)c1ccccc1)C1CN(Cc2sccc2)CCC1
• Canonical SMILES: c1ccc(cc1)c1cnc(nc1C1CCCN(C1)Cc1cccs1)c1ccncc1
• InChI: InChI=1S/C25H24N4S/c1-2-6-19(7-3-1)23-16-27-25(20-10-12-26-13-11-20)28-24(23)21-8-4-14-29(17-21)18-22-9-5-15-30-22/h1-3,5-7,9-13,15-16,21H,4,8,14,17-18H2
• InChIKey: CUSPDGCSNZMAPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-phenyl-2-(pyridin-4-yl)-4-[1-(thiophen-2-ylmethyl)piperidin-3-yl]pyrimidine
• IUPAC传统名: 5-phenyl-2-(pyridin-4-yl)-4-[1-(thiophen-2-ylmethyl)piperidin-3-yl]pyrimidine
• 别名: 5-phenyl-2-(4-pyridinyl)-4-[1-(2-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): 1.7578167
• LogD (pH = 7.4): 3.184301
• Log P: 5.2290406
• 摩尔折射率: 132.779 cm^3
• 极化性: 48.956467 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: 4.21
• LOG S: -5.26
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5