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

• ChemBase编号: 452222
• 分子式: C19H25FN6O
• 平均质量: 372.4398032
• 单一同位素质量: 372.20738767
• SMILES: N1(C(=O)Cn2ncnc2)CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)Cn1cncn1
• InChI: InChI=1S/C19H25FN6O/c20-16-3-5-17(6-4-16)23-8-10-24(11-9-23)18-2-1-7-25(12-18)19(27)13-26-15-21-14-22-26/h3-6,14-15,18H,1-2,7-13H2
• InChIKey: DCQQERNZGPTMGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-2-(1,2,4-triazol-1-yl)ethanone
• 别名: 1-(4-fluorophenyl)-4-[1-(1H-1,2,4-triazol-1-ylacetyl)-3-piperidinyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8279624
• LogD (pH = 7.4): 0.8236614
• Log P: 1.1981299
• 摩尔折射率: 113.831 cm^3
• 极化性: 38.218025 Å^3
• 极化表面积: 57.5 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: 5
• 质子供体: 0
• Log P: 1.35
• LOG S: -1.83
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 4