5-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-2-(thiophen-2-yl)pyrimidine

• ChemBase编号: 509906
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: c1(c2sccc2)ncc(CN2CCC(Oc3cnccc3)CC2)cn1
• Canonical SMILES: c1ccc(cn1)OC1CCN(CC1)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C19H20N4OS/c1-3-17(13-20-7-1)24-16-5-8-23(9-6-16)14-15-11-21-19(22-12-15)18-4-2-10-25-18/h1-4,7,10-13,16H,5-6,8-9,14H2
• InChIKey: UEMVIVIKXNKLOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-2-(thiophen-2-yl)pyrimidine
• IUPAC传统名: 5-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-2-(thiophen-2-yl)pyrimidine
• 别名: 5-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-2-(2-thienyl)pyrimidine

理论计算性质

JChem

• 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): 0.18640983
• LogD (pH = 7.4): 1.9224201
• Log P: 2.367846
• 摩尔折射率: 109.3933 cm^3
• 极化性: 38.703053 Å^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: 2.58
• LOG S: -2.96