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

• ChemBase编号: 394521
• 分子式: C27H35FN4O
• 平均质量: 450.5914032
• 单一同位素质量: 450.27948998
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN(CC1CCN(CCc2ccc(F)cc2)CC1)C
• Canonical SMILES: CN(Cc1c(C)n(n(c1=O)c1ccccc1)C)CC1CCN(CC1)CCc1ccc(cc1)F
• InChI: InChI=1S/C27H35FN4O/c1-21-26(27(33)32(30(21)3)25-7-5-4-6-8-25)20-29(2)19-23-14-17-31(18-15-23)16-13-22-9-11-24(28)12-10-22/h4-12,23H,13-20H2,1-3H3
• InChIKey: SBEJNQQUZXTLFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-{[({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-{[({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)(methyl)amino]methyl}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7284443
• LogD (pH = 7.4): 0.21638532
• Log P: 3.685741
• 摩尔折射率: 134.1285 cm^3
• 极化性: 50.80452 Å^3
• 极化表面积: 30.03 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: 3
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.85
• 极化表面积: 33.41 Å^2
• 可自由旋转的化学键: 8