2-(1-benzothiophen-3-yl)-2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}acetic acid

• ChemBase编号: 698490
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(csc2c1cccc2)C(N1CCN(Cc2n(ccn2)C)CC1)C(=O)O
• Canonical SMILES: OC(=O)C(c1csc2c1cccc2)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C19H22N4O2S/c1-21-7-6-20-17(21)12-22-8-10-23(11-9-22)18(19(24)25)15-13-26-16-5-3-2-4-14(15)16/h2-7,13,18H,8-12H2,1H3,(H,24,25)
• InChIKey: POWHZMJLIYEMHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzothiophen-3-yl)-2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}acetic acid
• IUPAC传统名: 1-benzothiophen-3-yl({4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl})acetic acid
• 别名: 1-benzothien-3-yl{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.487728
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.46976098
• LogD (pH = 7.4): -0.3075052
• Log P: -0.1372568
• 摩尔折射率: 101.6119 cm^3
• 极化性: 40.378902 Å^3
• 极化表面积: 61.6 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: 3.41
• LOG S: -6.88
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5