2-(4-chloro-2-{[3-ethyl-4-(propan-2-yl)piperazin-1-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 358683
• 分子式: C18H27ClN2O3
• 平均质量: 354.87158
• 单一同位素质量: 354.17102041
• SMILES: N1(C(CN(Cc2c(OCC(=O)O)ccc(c2)Cl)CC1)CC)C(C)C
• Canonical SMILES: CCC1CN(CCN1C(C)C)Cc1cc(Cl)ccc1OCC(=O)O
• InChI: InChI=1S/C18H27ClN2O3/c1-4-16-11-20(7-8-21(16)13(2)3)10-14-9-15(19)5-6-17(14)24-12-18(22)23/h5-6,9,13,16H,4,7-8,10-12H2,1-3H3,(H,22,23)
• InChIKey: ZGYRQPZEIRFHGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-{[3-ethyl-4-(propan-2-yl)piperazin-1-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 4-chloro-2-[(3-ethyl-4-isopropylpiperazin-1-yl)methyl]phenoxyacetic acid
• 别名: {4-chloro-2-[(3-ethyl-4-isopropylpiperazin-1-yl)methyl]phenoxy}acetic acid

理论计算性质

JChem

• Acid pKa: 3.2623608
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6658303
• LogD (pH = 7.4): 0.6607447
• Log P: 0.66708183
• 摩尔折射率: 96.1136 cm^3
• 极化性: 37.802906 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.63
• LOG S: -6.1
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7