1-{1-[1-(1-ethyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]ethyl}-4-methylpiperazine

• ChemBase编号: 792727
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: c1(C(=O)N2CCC(C(N3CCN(CC3)C)C)CC2)n(ncc1)CC
• Canonical SMILES: CCn1nccc1C(=O)N1CCC(CC1)C(N1CCN(CC1)C)C
• InChI: InChI=1S/C18H31N5O/c1-4-23-17(5-8-19-23)18(24)22-9-6-16(7-10-22)15(2)21-13-11-20(3)12-14-21/h5,8,15-16H,4,6-7,9-14H2,1-3H3
• InChIKey: XQXKZGAJJYXYPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(1-ethyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]ethyl}-4-methylpiperazine
• IUPAC传统名: 1-{1-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]ethyl}-4-methylpiperazine
• 别名: 1-(1-{1-[(1-ethyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}ethyl)-4-methylpiperazine

理论计算性质

Provided by Chembridge

• Log P: -1.0
• LOG S: -2.09
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 109.1973 cm^3
• 极化性: 37.273197 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.607635
• LogD (pH = 7.4): -1.1931999
• Log P: 0.7270089