1-[1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase编号: 777531
• 分子式: C23H28F3N5O
• 平均质量: 447.4965296
• 单一同位素质量: 447.2245952
• SMILES: c1(C(=O)N2CC(N3CCN(c4cc(C(F)(F)F)ccc4)CC3)CCC2)cc(n[nH]1)C1CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H28F3N5O/c24-23(25,26)17-3-1-4-18(13-17)29-9-11-30(12-10-29)19-5-2-8-31(15-19)22(32)21-14-20(27-28-21)16-6-7-16/h1,3-4,13-14,16,19H,2,5-12,15H2,(H,27,28)
• InChIKey: VQFIHSRXJZKAIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-[1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-{1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}-4-[3-(trifluoromethyl)phenyl]piperazine

理论计算性质

JChem

• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.688454
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5952301
• LogD (pH = 7.4): 3.194976
• Log P: 3.506887
• 摩尔折射率: 118.238 cm^3
• 极化性: 43.12485 Å^3

Provided by Chembridge

• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -6.35