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

• ChemBase编号: 401708
• 分子式: C22H32FN5
• 平均质量: 385.5213832
• 单一同位素质量: 385.26417427
• SMILES: c1(c(nn(c1)CC)C)CN1CC(N2CCN(c3c(F)cccc3)CC2)CCC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCCC(C1)N1CCN(CC1)c1ccccc1F)C
• InChI: InChI=1S/C22H32FN5/c1-3-28-16-19(18(2)24-28)15-25-10-6-7-20(17-25)26-11-13-27(14-12-26)22-9-5-4-8-21(22)23/h4-5,8-9,16,20H,3,6-7,10-15,17H2,1-2H3
• InChIKey: MAAPUPYRXDUPSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-4-(2-fluorophenyl)piperazine
• IUPAC传统名: 1-{1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-3-yl}-4-(2-fluorophenyl)piperazine
• 别名: 1-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}-4-(2-fluorophenyl)piperazine

理论计算性质

Provided by Chembridge

• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 3.09
• LOG S: -3.6

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.16541271
• LogD (pH = 7.4): 1.9318477
• Log P: 3.1958315
• 摩尔折射率: 124.8395 cm^3
• 极化性: 42.892757 Å^3
• 极化表面积: 27.54 Å^2