(2-{[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)amino}ethyl)dimethylamine

• ChemBase编号: 614768
• 分子式: C25H40FN5
• 平均质量: 429.6170032
• 单一同位素质量: 429.32677453
• SMILES: c1(c(n(nc1C)CC)C)CN(CC1CN(Cc2c(F)cccc2)CCC1)CCN(C)C
• Canonical SMILES: CCn1nc(c(c1C)CN(CC1CCCN(C1)Cc1ccccc1F)CCN(C)C)C
• InChI: InChI=1S/C25H40FN5/c1-6-31-21(3)24(20(2)27-31)19-30(15-14-28(4)5)17-22-10-9-13-29(16-22)18-23-11-7-8-12-25(23)26/h7-8,11-12,22H,6,9-10,13-19H2,1-5H3
• InChIKey: MQENILSMMXFNKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)amino}ethyl)dimethylamine
• IUPAC传统名: (2-{[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)amino}ethyl)dimethylamine
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}-N',N'-dimethyl-1,2-ethanediamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6918118
• LogD (pH = 7.4): 0.5058924
• Log P: 3.4450252
• 摩尔折射率: 141.0123 cm^3
• 极化性: 49.455605 Å^3
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.12
• LOG S: -2.32
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 8