1-(2-fluorophenyl)-4-{1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidin-3-yl}piperazine

• ChemBase编号: 827546
• 分子式: C26H36FN5
• 平均质量: 437.5959432
• 单一同位素质量: 437.2954744
• SMILES: N1(CC(N2CCN(c3c(F)cccc3)CC2)CCC1)C1CCN(CC1)Cc1ncccc1
• Canonical SMILES: Fc1ccccc1N1CCN(CC1)C1CCCN(C1)C1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C26H36FN5/c27-25-8-1-2-9-26(25)31-18-16-30(17-19-31)24-7-5-13-32(21-24)23-10-14-29(15-11-23)20-22-6-3-4-12-28-22/h1-4,6,8-9,12,23-24H,5,7,10-11,13-21H2
• InChIKey: VXXOSVXNNHSAGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-4-{1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidin-3-yl}piperazine
• IUPAC传统名: 1-(2-fluorophenyl)-4-{1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidin-3-yl}piperazine
• 别名: 3-[4-(2-fluorophenyl)-1-piperazinyl]-1'-(2-pyridinylmethyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0903971
• LogD (pH = 7.4): 0.8614247
• Log P: 3.170399
• 摩尔折射率: 129.368 cm^3
• 极化性: 49.83545 Å^3
• 极化表面积: 25.85 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: 1.73
• LOG S: -2.94
• 极化表面积: 25.85 Å^2
• 可自由旋转的化学键: 5