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

• ChemBase编号: 593675
• 分子式: C18H25ClN2O4
• 平均质量: 368.8551
• 单一同位素质量: 368.15028497
• SMILES: c1(CN2CCN(C3CCOCC3)CC2)c(OCC(=O)O)ccc(c1)Cl
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1CCN(CC1)C1CCOCC1)Cl
• InChI: InChI=1S/C18H25ClN2O4/c19-15-1-2-17(25-13-18(22)23)14(11-15)12-20-5-7-21(8-6-20)16-3-9-24-10-4-16/h1-2,11,16H,3-10,12-13H2,(H,22,23)
• InChIKey: OHBUZSIHUHPIKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.302558
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0852367
• LogD (pH = 7.4): -1.0987334
• Log P: -1.0841151
• 摩尔折射率: 96.4789 cm^3
• 极化性: 37.79961 Å^3
• 极化表面积: 62.24 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: 6
• 质子供体: 1
• Log P: 2.58
• LOG S: -6.16
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6