2-{4-chloro-2-[(4-cyclohexylpiperazin-1-yl)methyl]phenoxy}acetic acid

• ChemBase编号: 390224
• 分子式: C19H27ClN2O3
• 平均质量: 366.88228
• 单一同位素质量: 366.17102041
• SMILES: c1(CN2CCN(CC2)C2CCCCC2)c(OCC(=O)O)ccc(c1)Cl
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1CCN(CC1)C1CCCCC1)Cl
• InChI: InChI=1S/C19H27ClN2O3/c20-16-6-7-18(25-14-19(23)24)15(12-16)13-21-8-10-22(11-9-21)17-4-2-1-3-5-17/h6-7,12,17H,1-5,8-11,13-14H2,(H,23,24)
• InChIKey: QPZWFLKOTJWWFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-chloro-2-[(4-cyclohexylpiperazin-1-yl)methyl]phenoxy}acetic acid
• IUPAC传统名: 4-chloro-2-[(4-cyclohexylpiperazin-1-yl)methyl]phenoxyacetic acid
• 别名: {4-chloro-2-[(4-cyclohexylpiperazin-1-yl)methyl]phenoxy}acetic acid

理论计算性质

JChem

• Acid pKa: 3.3023632
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.75248384
• LogD (pH = 7.4): 0.74829113
• Log P: 0.7538697
• 摩尔折射率: 99.0176 cm^3
• 极化性: 38.91794 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.79
• LOG S: -6.33
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6