2-(1-methylpiperidin-2-yl)-1-[4-(4-phenylpyrimidin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 817151
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(nc(c2ccccc2)ccn1)N1CCN(C(=O)CC2N(C)CCCC2)CC1
• Canonical SMILES: CN1CCCCC1CC(=O)N1CCN(CC1)c1nccc(n1)c1ccccc1
• InChI: InChI=1S/C22H29N5O/c1-25-12-6-5-9-19(25)17-21(28)26-13-15-27(16-14-26)22-23-11-10-20(24-22)18-7-3-2-4-8-18/h2-4,7-8,10-11,19H,5-6,9,12-17H2,1H3
• InChIKey: YDWHVGJARITTFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methylpiperidin-2-yl)-1-[4-(4-phenylpyrimidin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(1-methylpiperidin-2-yl)-1-[4-(4-phenylpyrimidin-2-yl)piperazin-1-yl]ethanone
• 别名: 2-{4-[(1-methylpiperidin-2-yl)acetyl]piperazin-1-yl}-4-phenylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.35945842
• LogD (pH = 7.4): 1.0576125
• Log P: 2.9822993
• 摩尔折射率: 112.123 cm^3
• 极化性: 44.020954 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: 3.28
• LOG S: -4.77
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4