2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 829231
• 分子式: C22H30FN5O
• 平均质量: 399.5049032
• 单一同位素质量: 399.24343883
• SMILES: n1(nc(cc1C)C)CC(=O)N1CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)Cn1nc(cc1C)C
• InChI: InChI=1S/C22H30FN5O/c1-17-14-18(2)28(24-17)16-22(29)27-9-3-4-21(15-27)26-12-10-25(11-13-26)20-7-5-19(23)6-8-20/h5-8,14,21H,3-4,9-13,15-16H2,1-2H3
• InChIKey: VOIIPXRCBWXSEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}ethanone
• 别名: 1-{1-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-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): 0.18717615
• LogD (pH = 7.4): 1.8410833
• Log P: 2.215581
• 摩尔折射率: 124.3981 cm^3
• 极化性: 42.59341 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -4.16
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4