1-(4-fluorophenyl)-4-{1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}piperazine

• ChemBase编号: 419034
• 分子式: C23H32FN5O
• 平均质量: 413.5314832
• 单一同位素质量: 413.25908889
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C23H32FN5O/c1-17(2)21-15-22(26(3)25-21)23(30)29-10-4-5-20(16-29)28-13-11-27(12-14-28)19-8-6-18(24)7-9-19/h6-9,15,17,20H,4-5,10-14,16H2,1-3H3
• InChIKey: XRUCTEANALRKNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-{1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}piperazine
• IUPAC传统名: 1-(4-fluorophenyl)-4-[1-(5-isopropyl-2-methylpyrazole-3-carbonyl)piperidin-3-yl]piperazine
• 别名: 1-(4-fluorophenyl)-4-{1-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4796433
• LogD (pH = 7.4): 3.066087
• Log P: 3.3591425
• 摩尔折射率: 129.4989 cm^3
• 极化性: 44.223335 Å^3
• 极化表面积: 44.61 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: 2.81
• LOG S: -5.28
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3