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

• ChemBase编号: 345473
• 分子式: C26H32FN5
• 平均质量: 433.5641832
• 单一同位素质量: 433.26417427
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CC(N2CCN(c3c(F)cccc3)CC2)CCC1
• Canonical SMILES: Cn1cc(c(n1)c1ccccc1)CN1CCCC(C1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C26H32FN5/c1-29-18-22(26(28-29)21-8-3-2-4-9-21)19-30-13-7-10-23(20-30)31-14-16-32(17-15-31)25-12-6-5-11-24(25)27/h2-6,8-9,11-12,18,23H,7,10,13-17,19-20H2,1H3
• InChIKey: CIXRBKMMWCOMSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-4-{1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}piperazine
• IUPAC传统名: 1-(2-fluorophenyl)-4-{1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperidin-3-yl}piperazine
• 别名: 1-(2-fluorophenyl)-4-{1-[(1-methyl-3-phenyl-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): 1.4047934
• LogD (pH = 7.4): 2.9964523
• Log P: 4.7407293
• 摩尔折射率: 140.2636 cm^3
• 极化性: 50.26383 Å^3
• 极化表面积: 27.54 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: 4.14
• LOG S: -4.51
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 5