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

• ChemBase编号: 862115
• 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(Cc2cscc2)CCC1
• Canonical SMILES: c1ccc(cc1)c1cnc(nc1C1CCCN(C1)Cc1cscc1)c1ccncc1
• InChI: InChI=1S/C25H24N4S/c1-2-5-20(6-3-1)23-15-27-25(21-8-11-26-12-9-21)28-24(23)22-7-4-13-29(17-22)16-19-10-14-30-18-19/h1-3,5-6,8-12,14-15,18,22H,4,7,13,16-17H2
• InChIKey: JIOMGUJBCBLIIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-phenyl-2-(pyridin-4-yl)-4-[1-(thiophen-3-ylmethyl)piperidin-3-yl]pyrimidine
• IUPAC传统名: 5-phenyl-2-(pyridin-4-yl)-4-[1-(thiophen-3-ylmethyl)piperidin-3-yl]pyrimidine
• 别名: 5-phenyl-2-(4-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): 1.675424
• LogD (pH = 7.4): 3.236839
• Log P: 5.0554442
• 摩尔折射率: 132.9949 cm^3
• 极化性: 48.9537 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: -5.28
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5