2-(4-cyclohexylpiperazin-1-yl)-2-(4-fluoro-2-methoxyphenyl)acetic acid

• ChemBase编号: 526627
• 分子式: C19H27FN2O3
• 平均质量: 350.4276832
• 单一同位素质量: 350.20057095
• SMILES: c1(C(N2CCN(CC2)C2CCCCC2)C(=O)O)c(cc(cc1)F)OC
• Canonical SMILES: COc1cc(F)ccc1C(N1CCN(CC1)C1CCCCC1)C(=O)O
• InChI: InChI=1S/C19H27FN2O3/c1-25-17-13-14(20)7-8-16(17)18(19(23)24)22-11-9-21(10-12-22)15-5-3-2-4-6-15/h7-8,13,15,18H,2-6,9-12H2,1H3,(H,23,24)
• InChIKey: GALQDRWRCNNPGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-cyclohexylpiperazin-1-yl)-2-(4-fluoro-2-methoxyphenyl)acetic acid
• IUPAC传统名: (4-cyclohexylpiperazin-1-yl)(4-fluoro-2-methoxyphenyl)acetic acid
• 别名: (4-cyclohexylpiperazin-1-yl)(4-fluoro-2-methoxyphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.929496
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4991999
• LogD (pH = 7.4): 0.49601242
• Log P: 0.5053526
• 摩尔折射率: 94.1745 cm^3
• 极化性: 36.723682 Å^3
• 极化表面积: 53.01 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: 5
• 质子供体: 1
• Log P: 3.19
• LOG S: -6.55
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5