1-{4-methyl-2-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrimidin-5-yl}ethan-1-one

• ChemBase编号: 518294
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(nc(c(cn1)C(=O)C)C)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: CC(=O)c1cnc(nc1C)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C18H22N4O2/c1-13-17(14(2)23)10-20-18(21-13)22-8-4-6-16(11-22)24-12-15-5-3-7-19-9-15/h3,5,7,9-10,16H,4,6,8,11-12H2,1-2H3
• InChIKey: HMWKMJTZDNAIKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-methyl-2-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrimidin-5-yl}ethan-1-one
• IUPAC传统名: 1-{4-methyl-2-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrimidin-5-yl}ethanone
• 别名: 1-{4-methyl-2-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrimidin-5-yl}ethanone

理论计算性质

JChem

• Acid pKa: 15.752921
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3895593
• LogD (pH = 7.4): 1.4501314
• Log P: 1.4509728
• 摩尔折射率: 92.8016 cm^3
• 极化性: 34.89072 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.19
• LOG S: -2.2
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 5