{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}(ethyl){[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}amine

• ChemBase编号: 827133
• 分子式: C24H36ClN5
• 平均质量: 430.02914
• 单一同位素质量: 429.26592386
• SMILES: n1(ncc(c1)CN(CC1CCN(C2CCN(CC2)C)CC1)CC)c1cc(Cl)ccc1
• Canonical SMILES: CCN(Cc1cnn(c1)c1cccc(c1)Cl)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C24H36ClN5/c1-3-28(18-21-16-26-30(19-21)24-6-4-5-22(25)15-24)17-20-7-13-29(14-8-20)23-9-11-27(2)12-10-23/h4-6,15-16,19-20,23H,3,7-14,17-18H2,1-2H3
• InChIKey: JNJJFXXIQFDIAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}(ethyl){[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}amine
• IUPAC传统名: {[1-(3-chlorophenyl)pyrazol-4-yl]methyl}(ethyl){[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}amine
• 别名: N-{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.729851
• LogD (pH = 7.4): -0.9461334
• Log P: 3.4755268
• 摩尔折射率: 128.236 cm^3
• 极化性: 50.03316 Å^3
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.78
• LOG S: -3.22
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 6