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

• ChemBase编号: 330819
• 分子式: C16H22ClN3O4
• 平均质量: 355.81658
• 单一同位素质量: 355.12988388
• SMILES: C(=O)(N1CCN(Cc2c(OCC(=O)O)ccc(c2)Cl)CC1)N(C)C
• Canonical SMILES: CN(C(=O)N1CCN(CC1)Cc1cc(Cl)ccc1OCC(=O)O)C
• InChI: InChI=1S/C16H22ClN3O4/c1-18(2)16(23)20-7-5-19(6-8-20)10-12-9-13(17)3-4-14(12)24-11-15(21)22/h3-4,9H,5-8,10-11H2,1-2H3,(H,21,22)
• InChIKey: OMQMPCVUTZUBNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3731992
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3325821
• LogD (pH = 7.4): -2.3529673
• Log P: -1.2015319
• 摩尔折射率: 90.7447 cm^3
• 极化性: 35.02308 Å^3
• 极化表面积: 73.32 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: 1.43
• LOG S: -3.02
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 5