1-(4-fluorophenyl)-4-{1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}piperazine

• ChemBase编号: 454169
• 分子式: C23H34FN5
• 平均质量: 399.5479632
• 单一同位素质量: 399.27982433
• SMILES: c1(c(nn(c1)CCC)C)CN1CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: CCCn1nc(c(c1)CN1CCCC(C1)N1CCN(CC1)c1ccc(cc1)F)C
• InChI: InChI=1S/C23H34FN5/c1-3-10-29-17-20(19(2)25-29)16-26-11-4-5-23(18-26)28-14-12-27(13-15-28)22-8-6-21(24)7-9-22/h6-9,17,23H,3-5,10-16,18H2,1-2H3
• InChIKey: IBXGIGDNXCMJOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-{1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}piperazine
• IUPAC传统名: 1-(4-fluorophenyl)-4-{1-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl}piperazine
• 别名: 1-(4-fluorophenyl)-4-{1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5685251
• LogD (pH = 7.4): 2.3506935
• Log P: 3.718354
• 摩尔折射率: 129.3635 cm^3
• 极化性: 44.733116 Å^3
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.62
• LOG S: -3.86
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 4