1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2-(1-ethylpiperidin-4-yl)ethan-1-one

• ChemBase编号: 648049
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(c(c(ncn1)C)C)N1CCN(C(=O)CC2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N1CCN(CC1)c1ncnc(c1C)C
• InChI: InChI=1S/C19H31N5O/c1-4-22-7-5-17(6-8-22)13-18(25)23-9-11-24(12-10-23)19-15(2)16(3)20-14-21-19/h14,17H,4-13H2,1-3H3
• InChIKey: QDHXMZIQXDBAJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2-(1-ethylpiperidin-4-yl)ethan-1-one
• IUPAC传统名: 1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2-(1-ethylpiperidin-4-yl)ethanone
• 别名: 4-{4-[(1-ethyl-4-piperidinyl)acetyl]-1-piperazinyl}-5,6-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1821954
• LogD (pH = 7.4): -0.16150743
• Log P: 1.5030776
• 摩尔折射率: 102.4684 cm^3
• 极化性: 38.421127 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: 1.5
• LOG S: -3.0
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4