2-(1-ethylpiperidin-4-yl)-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]acetamide

• ChemBase编号: 477720
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: n1c(cc(nc1C)CCNC(=O)CC1CCN(CC1)CC)O
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C16H26N4O2/c1-3-20-8-5-13(6-9-20)10-15(21)17-7-4-14-11-16(22)19-12(2)18-14/h11,13H,3-10H2,1-2H3,(H,17,21)(H,18,19,22)
• InChIKey: RLPNHAYPQULMKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]acetamide
• 别名: 2-(1-ethyl-4-piperidinyl)-N-[2-(6-hydroxy-2-methyl-4-pyrimidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.020429
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0655446
• LogD (pH = 7.4): -0.42824054
• Log P: 1.2264869
• 摩尔折射率: 86.7855 cm^3
• 极化性: 33.18017 Å^3
• 极化表面积: 78.35 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: 2
• Log P: -0.54
• LOG S: -2.28
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6