2-(2,5-dimethoxyphenyl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]acetamide

• ChemBase编号: 505462
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(c2ncccn2)CC(NC(=O)Cc2c(ccc(c2)OC)OC)CCC1
• Canonical SMILES: COc1ccc(cc1CC(=O)NC1CCCN(C1)c1ncccn1)OC
• InChI: InChI=1S/C19H24N4O3/c1-25-16-6-7-17(26-2)14(11-16)12-18(24)22-15-5-3-10-23(13-15)19-20-8-4-9-21-19/h4,6-9,11,15H,3,5,10,12-13H2,1-2H3,(H,22,24)
• InChIKey: CZRPNUPQCKOPHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxyphenyl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-(2,5-dimethoxyphenyl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]acetamide
• 别名: 2-(2,5-dimethoxyphenyl)-N-[1-(2-pyrimidinyl)-3-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.927216
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8408188
• LogD (pH = 7.4): 1.8429625
• Log P: 1.8429899
• 摩尔折射率: 99.35 cm^3
• 极化性: 37.690212 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -4.11
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 4