2-methyl-1-{4-[4-(5-propylpyrimidin-4-yl)piperazin-1-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 516486
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c1(N2CCN(C3CCN(C(=O)C(C)C)CC3)CC2)ncncc1CCC
• Canonical SMILES: CCCc1cncnc1N1CCN(CC1)C1CCN(CC1)C(=O)C(C)C
• InChI: InChI=1S/C20H33N5O/c1-4-5-17-14-21-15-22-19(17)24-12-10-23(11-13-24)18-6-8-25(9-7-18)20(26)16(2)3/h14-16,18H,4-13H2,1-3H3
• InChIKey: YRLOZRHXAHPEAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{4-[4-(5-propylpyrimidin-4-yl)piperazin-1-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 2-methyl-1-{4-[4-(5-propylpyrimidin-4-yl)piperazin-1-yl]piperidin-1-yl}propan-1-one
• 别名: 4-[4-(1-isobutyrylpiperidin-4-yl)piperazin-1-yl]-5-propylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.22667305
• LogD (pH = 7.4): 2.0008457
• Log P: 2.4991376
• 摩尔折射率: 106.6814 cm^3
• 极化性: 40.339127 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 0.61
• LOG S: -2.34
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5