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

• ChemBase编号: 856978
• 分子式: C24H36FN5
• 平均质量: 413.5745432
• 单一同位素质量: 413.2954744
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C24H36FN5/c1-18(2)30-20(4)24(19(3)26-30)17-27-11-5-6-23(16-27)29-14-12-28(13-15-29)22-9-7-21(25)8-10-22/h7-10,18,23H,5-6,11-17H2,1-4H3
• InChIKey: VWFKWGKJSFSIBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)-4-(4-fluorophenyl)piperazine
• IUPAC传统名: 1-(4-fluorophenyl)-4-{1-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl}piperazine
• 别名: 1-(4-fluorophenyl)-4-{1-[(1-isopropyl-3,5-dimethyl-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): 0.5695234
• LogD (pH = 7.4): 2.324137
• Log P: 3.8119678
• 摩尔折射率: 134.408 cm^3
• 极化性: 46.49598 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: 3.62
• LOG S: -4.39
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 4