3-(1-methylpiperidin-2-yl)-1-[4-(pyrimidin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 408318
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c1(N2CCN(C(=O)CCC3N(C)CCCC3)CC2)ncccn1
• Canonical SMILES: CN1CCCCC1CCC(=O)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H27N5O/c1-20-10-3-2-5-15(20)6-7-16(23)21-11-13-22(14-12-21)17-18-8-4-9-19-17/h4,8-9,15H,2-3,5-7,10-14H2,1H3
• InChIKey: LLIWYVMCSHHRFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methylpiperidin-2-yl)-1-[4-(pyrimidin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(1-methylpiperidin-2-yl)-1-[4-(pyrimidin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 2-{4-[3-(1-methyl-2-piperidinyl)propanoyl]-1-piperazinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1198227
• LogD (pH = 7.4): -0.75324565
• Log P: 1.2378849
• 摩尔折射率: 92.1138 cm^3
• 极化性: 34.898186 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 1.73
• LOG S: -2.99
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4