4-({2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)piperazine-2-carboxylic acid

• ChemBase编号: 707561
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: C1(C(=O)O)NCCN(C1)Cc1c(c(OC)ccc1)OCCn1cncc1
• Canonical SMILES: COc1cccc(c1OCCn1cncc1)CN1CCNC(C1)C(=O)O
• InChI: InChI=1S/C18H24N4O4/c1-25-16-4-2-3-14(11-22-8-6-20-15(12-22)18(23)24)17(16)26-10-9-21-7-5-19-13-21/h2-5,7,13,15,20H,6,8-12H2,1H3,(H,23,24)
• InChIKey: OLZWAYKGBLBSJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)piperazine-2-carboxylic acid
• IUPAC传统名: 4-({2-[2-(imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)piperazine-2-carboxylic acid
• 别名: 4-{2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxybenzyl}piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.60707647
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.3380635
• LogD (pH = 7.4): -1.8318826
• Log P: -1.7976335
• 摩尔折射率: 96.0529 cm^3
• 极化性: 37.446743 Å^3
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.43
• LOG S: -4.26
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 8