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

• ChemBase编号: 472831
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(n(ccn1)C)CN1CCN(C(c2cc(COC)ccc2)C(=O)O)CC1
• Canonical SMILES: COCc1cccc(c1)C(N1CCN(CC1)Cc1nccn1C)C(=O)O
• InChI: InChI=1S/C19H26N4O3/c1-21-7-6-20-17(21)13-22-8-10-23(11-9-22)18(19(24)25)16-5-3-4-15(12-16)14-26-2/h3-7,12,18H,8-11,13-14H2,1-2H3,(H,24,25)
• InChIKey: ADHNHBIPRZNTGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.3317279
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9930996
• LogD (pH = 7.4): -1.4906403
• Log P: -1.4886019
• 摩尔折射率: 99.8389 cm^3
• 极化性: 38.592495 Å^3
• 极化表面积: 70.83 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: 6
• 质子供体: 1
• Log P: 0.98
• LOG S: -4.72
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 7