1-{3,5-dimethyl-4-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]-1H-pyrrol-2-yl}ethan-1-one

• ChemBase编号: 697016
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CCC(Oc2ncccn2)CC1
• Canonical SMILES: Cc1[nH]c(c(c1C(=O)N1CCC(CC1)Oc1ncccn1)C)C(=O)C
• InChI: InChI=1S/C18H22N4O3/c1-11-15(12(2)21-16(11)13(3)23)17(24)22-9-5-14(6-10-22)25-18-19-7-4-8-20-18/h4,7-8,14,21H,5-6,9-10H2,1-3H3
• InChIKey: HGFGNBCVTHPJBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,5-dimethyl-4-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]-1H-pyrrol-2-yl}ethan-1-one
• IUPAC传统名: 1-{3,5-dimethyl-4-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]-1H-pyrrol-2-yl}ethanone
• 别名: 1-(3,5-dimethyl-4-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]carbonyl}-1H-pyrrol-2-yl)ethanone

理论计算性质

JChem

• Acid pKa: 12.471064
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.94923013
• LogD (pH = 7.4): 0.9492372
• Log P: 0.94924057
• 摩尔折射率: 94.7543 cm^3
• 极化性: 35.150234 Å^3
• 极化表面积: 88.18 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: 0.79
• LOG S: -2.37
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 4