1-{2-[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-4-methylpyrimidin-5-yl}ethan-1-one

• ChemBase编号: 537345
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(nc(c(cn1)C(=O)C)C)N1CCC(CC1)(Cn1cncc1)O
• Canonical SMILES: CC(=O)c1cnc(nc1C)N1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C16H21N5O2/c1-12-14(13(2)22)9-18-15(19-12)21-6-3-16(23,4-7-21)10-20-8-5-17-11-20/h5,8-9,11,23H,3-4,6-7,10H2,1-2H3
• InChIKey: PWQVMEPUUYLDCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-4-methylpyrimidin-5-yl}ethan-1-one
• IUPAC传统名: 1-{2-[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]-4-methylpyrimidin-5-yl}ethanone
• 别名: 1-{2-[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-4-methylpyrimidin-5-yl}ethanone

理论计算性质

JChem

• Acid pKa: 14.238189
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8572674
• LogD (pH = 7.4): -0.39145598
• Log P: -0.32566175
• 摩尔折射率: 87.6456 cm^3
• 极化性: 32.484653 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.57
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4