[(1,3-dimethyl-1H-pyrazol-4-yl)methyl][2-(2-fluorophenyl)-1-[1-(3-methylbutyl)piperidin-4-yl]ethyl]methylamine

• ChemBase编号: 403036
• 分子式: C25H39FN4
• 平均质量: 414.6023632
• 单一同位素质量: 414.31587549
• SMILES: c1(c(nn(c1)C)C)CN(C(Cc1c(F)cccc1)C1CCN(CC1)CCC(C)C)C
• Canonical SMILES: CC(CCN1CCC(CC1)C(N(Cc1cn(nc1C)C)C)Cc1ccccc1F)C
• InChI: InChI=1S/C25H39FN4/c1-19(2)10-13-30-14-11-21(12-15-30)25(16-22-8-6-7-9-24(22)26)28(4)17-23-18-29(5)27-20(23)3/h6-9,18-19,21,25H,10-17H2,1-5H3
• InChIKey: CPMWPRNEALTJMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,3-dimethyl-1H-pyrazol-4-yl)methyl][2-(2-fluorophenyl)-1-[1-(3-methylbutyl)piperidin-4-yl]ethyl]methylamine
• IUPAC传统名: [(1,3-dimethylpyrazol-4-yl)methyl][2-(2-fluorophenyl)-1-[1-(3-methylbutyl)piperidin-4-yl]ethyl]methylamine
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-fluorophenyl)-N-methyl-1-[1-(3-methylbutyl)-4-piperidinyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8473032
• LogD (pH = 7.4): 0.64245725
• Log P: 4.7878013
• 摩尔折射率: 136.0411 cm^3
• 极化性: 47.93665 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: 4.99
• LOG S: -4.04
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 8