1-[4-(pyrimidin-2-yloxy)piperidin-1-yl]-2-(trimethyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 487438
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N1CCC(Oc2ncccn2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ncccn1)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C17H23N5O2/c1-12-13(2)20-22(14(12)3)11-16(23)21-9-5-15(6-10-21)24-17-18-7-4-8-19-17/h4,7-8,15H,5-6,9-11H2,1-3H3
• InChIKey: TWYDEZOPQDQMHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(pyrimidin-2-yloxy)piperidin-1-yl]-2-(trimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(pyrimidin-2-yloxy)piperidin-1-yl]-2-(trimethylpyrazol-1-yl)ethanone
• 别名: 2-({1-[(3,4,5-trimethyl-1H-pyrazol-1-yl)acetyl]piperidin-4-yl}oxy)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.76908016
• LogD (pH = 7.4): 0.77131
• Log P: 0.77133846
• 摩尔折射率: 102.0385 cm^3
• 极化性: 34.31299 Å^3
• 极化表面积: 73.14 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: 0
• Log P: 1.69
• LOG S: -3.04
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4