2-(2-amino-5-{2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl}-4-chlorophenyl)acetic acid

• ChemBase编号: 179586
• 分子式: C21H23ClN4O2S
• 平均质量: 430.95092
• 单一同位素质量: 430.12302468
• SMILES: c1(c(cc(c(c1)CCN1CCN(CC1)c1nsc2c1cccc2)Cl)N)CC(=O)O
• Canonical SMILES: OC(=O)Cc1cc(CCN2CCN(CC2)c2nsc3c2cccc3)c(cc1N)Cl
• InChI: InChI=1S/C21H23ClN4O2S/c22-17-13-18(23)15(12-20(27)28)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)29-24-21/h1-4,11,13H,5-10,12,23H2,(H,27,28)
• InChIKey: VMQKWKNTSXIWGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-5-{2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl}-4-chlorophenyl)acetic acid
• IUPAC传统名: (2-amino-5-{2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl}-4-chlorophenyl)acetic acid
• 别名: [2-Amino-5-[2-[4-(1,2-benzisothiazol-3-yl)piperazin-1-yl]ethyl]-4-chlorophenyl]acetic Acid Sodium Salt; 2-Amino-5-[2-[4-(1,2-benzisothiazol-3-yl)-1-piperazinyl]ethyl]-4-chlorobenzeneacetic Acid; Ziprasidone Impurity C; Ziprasidone Amino Acid Sodium Salt(Ziprasidone Impurity C)

登记号

• CAS号: 1159977-64-6
• PubChem SID: 164235496
• PubChem CID: 46783272

理论计算性质

• Acid pKa: 4.049701
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3632876
• LogD (pH = 7.4): 1.081638
• Log P: 1.3591948
• 摩尔折射率: 119.2059 cm^3
• 极化性: 45.316498 Å^3
• 极化表面积: 82.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - Z484995

Ziprasidone (Z485000) impurity C.