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

• ChemBase编号: 378477
• 分子式: C23H34FN5
• 平均质量: 399.5479632
• 单一同位素质量: 399.27982433
• SMILES: c1(c(n(nc1C)CC)C)CN1CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCCC(C1)N1CCN(CC1)c1ccc(cc1)F)C
• InChI: InChI=1S/C23H34FN5/c1-4-29-19(3)23(18(2)25-29)17-26-11-5-6-22(16-26)28-14-12-27(13-15-28)21-9-7-20(24)8-10-21/h7-10,22H,4-6,11-17H2,1-3H3
• InChIKey: AWQOJPLXXIKSGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-4-(4-fluorophenyl)piperazine
• IUPAC传统名: 1-{1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl}-4-(4-fluorophenyl)piperazine
• 别名: 1-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}-4-(4-fluorophenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.12953071
• LogD (pH = 7.4): 1.8688388
• Log P: 3.395393
• 摩尔折射率: 129.9892 cm^3
• 极化性: 44.65423 Å^3
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.31
• LOG S: -3.9
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 4