1-(2-fluorophenyl)-4-{1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}piperazine

• ChemBase编号: 844082
• 分子式: C23H34FN5
• 平均质量: 399.5479632
• 单一同位素质量: 399.27982433
• SMILES: c1(c(n(nc1)CCC)C)CN1CC(N2CCN(c3c(F)cccc3)CC2)CCC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCCC(C1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C23H34FN5/c1-3-10-29-19(2)20(16-25-29)17-26-11-6-7-21(18-26)27-12-14-28(15-13-27)23-9-5-4-8-22(23)24/h4-5,8-9,16,21H,3,6-7,10-15,17-18H2,1-2H3
• InChIKey: DORXAIHCVNMGSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-4-{1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}piperazine
• IUPAC传统名: 1-(2-fluorophenyl)-4-{1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl}piperazine
• 别名: 1-(2-fluorophenyl)-4-{1-[(5-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): 0.73455447
• LogD (pH = 7.4): 2.4949918
• Log P: 3.786545
• 摩尔折射率: 129.9217 cm^3
• 极化性: 44.735886 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: -4.16
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 4