1-[4-(pyrimidin-2-yloxy)piperidin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 858933
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1n(c(c(c1C)CCC(=O)N1CCC(Oc2ncccn2)CC1)C)C
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ncccn1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H25N5O2/c1-13-16(14(2)22(3)21-13)5-6-17(24)23-11-7-15(8-12-23)25-18-19-9-4-10-20-18/h4,9-10,15H,5-8,11-12H2,1-3H3
• InChIKey: JQKDZSGDPFCZLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(pyrimidin-2-yloxy)piperidin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[4-(pyrimidin-2-yloxy)piperidin-1-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: 2-({1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]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): 0.85972005
• LogD (pH = 7.4): 0.86221874
• Log P: 0.8622507
• 摩尔折射率: 106.8213 cm^3
• 极化性: 36.14465 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.28
• LOG S: -2.77
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5