2-(4-methyl-1H-pyrazol-1-yl)-1-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 852827
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: n1(ncc(c1)C)CC(=O)N1CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)C(=O)Cn1ncc(c1)C)C
• InChI: InChI=1S/C18H31N5O/c1-15-12-19-23(13-15)14-18(24)22-6-4-17(5-7-22)16(2)21-10-8-20(3)9-11-21/h12-13,16-17H,4-11,14H2,1-3H3
• InChIKey: QGAQLDONHOURNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1H-pyrazol-1-yl)-1-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}-2-(4-methylpyrazol-1-yl)ethanone
• 别名: 1-methyl-4-(1-{1-[(4-methyl-1H-pyrazol-1-yl)acetyl]-4-piperidinyl}ethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.550711
• LogD (pH = 7.4): -1.1361884
• Log P: 0.78402156
• 摩尔折射率: 108.4408 cm^3
• 极化性: 37.484962 Å^3
• 极化表面积: 44.61 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: 0.56
• LOG S: -2.11
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4