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

• ChemBase编号: 538546
• 分子式: C18H24FN7O
• 平均质量: 373.4278632
• 单一同位素质量: 373.20263664
• SMILES: n1(nnnc1)CC(=O)N1CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)Cn1cnnn1
• InChI: InChI=1S/C18H24FN7O/c19-15-3-5-16(6-4-15)23-8-10-24(11-9-23)17-2-1-7-25(12-17)18(27)13-26-14-20-21-22-26/h3-6,14,17H,1-2,7-13H2
• InChIKey: CQFJANCXXVPMRD-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-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: 1-(4-fluorophenyl)-4-[1-(1H-tetrazol-1-ylacetyl)-3-piperidinyl]piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1896324
• LogD (pH = 7.4): 0.46178946
• Log P: 0.8362553
• 摩尔折射率: 113.2301 cm^3
• 极化性: 37.389866 Å^3
• 极化表面积: 70.39 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: 6
• 质子供体: 0
• Log P: 1.32
• LOG S: -1.37
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4