1-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-4-[(1-methylpiperidin-4-yl)methyl]piperazine

• ChemBase编号: 712982
• 分子式: C16H26ClN5O
• 平均质量: 339.86354
• 单一同位素质量: 339.18258816
• SMILES: c1(c(cn(n1)C)Cl)C(=O)N1CCN(CC2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)CN1CCN(CC1)C(=O)c1nn(cc1Cl)C
• InChI: InChI=1S/C16H26ClN5O/c1-19-5-3-13(4-6-19)11-21-7-9-22(10-8-21)16(23)15-14(17)12-20(2)18-15/h12-13H,3-11H2,1-2H3
• InChIKey: GPRBRIDQKXEIRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-4-[(1-methylpiperidin-4-yl)methyl]piperazine
• IUPAC传统名: 1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-[(1-methylpiperidin-4-yl)methyl]piperazine
• 别名: 1-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.026969
• LogD (pH = 7.4): -1.0348697
• Log P: 1.0235198
• 摩尔折射率: 104.5852 cm^3
• 极化性: 35.529797 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.42
• LOG S: -2.04
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3