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

• ChemBase编号: 723380
• 分子式: C20H28FN5
• 平均质量: 357.4682232
• 单一同位素质量: 357.23287414
• SMILES: c1(cn(nc1)C)CN1CC(N2CCN(c3c(F)cccc3)CC2)CCC1
• Canonical SMILES: Cn1ncc(c1)CN1CCCC(C1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C20H28FN5/c1-23-14-17(13-22-23)15-24-8-4-5-18(16-24)25-9-11-26(12-10-25)20-7-3-2-6-19(20)21/h2-3,6-7,13-14,18H,4-5,8-12,15-16H2,1H3
• InChIKey: QNORCULYAGJZPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-4-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}piperazine
• IUPAC传统名: 1-(2-fluorophenyl)-4-{1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl}piperazine
• 别名: 1-(2-fluorophenyl)-4-{1-[(1-methyl-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): -0.24555092
• LogD (pH = 7.4): 1.5386453
• Log P: 2.7076535
• 摩尔折射率: 115.4994 cm^3
• 极化性: 39.290794 Å^3
• 极化表面积: 27.54 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: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -2.85
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 4