ethyl[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)amine

• ChemBase编号: 772209
• 分子式: C23H35FN4
• 平均质量: 386.5492032
• 单一同位素质量: 386.28457536
• SMILES: c1(c(nn(c1)CC)C)CN(CC1CN(CCc2cc(F)ccc2)CCC1)CC
• Canonical SMILES: CCN(Cc1cn(nc1C)CC)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C23H35FN4/c1-4-26(17-22-18-28(5-2)25-19(22)3)15-21-9-7-12-27(16-21)13-11-20-8-6-10-23(24)14-20/h6,8,10,14,18,21H,4-5,7,9,11-13,15-17H2,1-3H3
• InChIKey: APORVKQGAJJXRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)amine
• IUPAC传统名: ethyl[(1-ethyl-3-methylpyrazol-4-yl)methyl]({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)amine
• 别名: N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2558551
• LogD (pH = 7.4): 1.5621156
• Log P: 3.8722885
• 摩尔折射率: 127.3471 cm^3
• 极化性: 44.248085 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.12
• LOG S: -3.84
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7