[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)methylamine

• ChemBase编号: 454496
• 分子式: C22H33FN4
• 平均质量: 372.5226232
• 单一同位素质量: 372.2689253
• SMILES: c1(c(n(nc1)CC)C)CN(CC1CCN(CCc2cc(F)ccc2)CC1)C
• Canonical SMILES: CCn1ncc(c1C)CN(CC1CCN(CC1)CCc1cccc(c1)F)C
• InChI: InChI=1S/C22H33FN4/c1-4-27-18(2)21(15-24-27)17-25(3)16-20-9-12-26(13-10-20)11-8-19-6-5-7-22(23)14-19/h5-7,14-15,20H,4,8-13,16-17H2,1-3H3
• InChIKey: KCZDEAXFHXIMDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)methylamine
• IUPAC传统名: [(1-ethyl-5-methylpyrazol-4-yl)methyl]({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)methylamine
• 别名: 1-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-N-({1-[2-(3-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5094826
• LogD (pH = 7.4): 0.73805934
• Log P: 3.542115
• 摩尔折射率: 123.2555 cm^3
• 极化性: 42.406357 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.59
• LOG S: -3.62
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7