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

• ChemBase编号: 505067
• 分子式: C22H32FN5
• 平均质量: 385.5213832
• 单一同位素质量: 385.26417427
• SMILES: c1(c(n(nc1)CC)C)CN1CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: CCn1ncc(c1C)CN1CCCC(C1)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C22H32FN5/c1-3-28-18(2)19(15-24-28)16-25-10-4-5-22(17-25)27-13-11-26(12-14-27)21-8-6-20(23)7-9-21/h6-9,15,22H,3-5,10-14,16-17H2,1-2H3
• InChIKey: PAYVXNASLQTBKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-4-(4-fluorophenyl)piperazine
• IUPAC传统名: 1-{1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperidin-3-yl}-4-(4-fluorophenyl)piperazine
• 别名: 1-{1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}-4-(4-fluorophenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.09383877
• LogD (pH = 7.4): 1.871218
• Log P: 3.2640226
• 摩尔折射率: 125.3977 cm^3
• 极化性: 42.892914 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: 3.09
• LOG S: -3.52
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 4