2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}acetic acid

• ChemBase编号: 569964
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(n(ccn1)C)CN1CCN(C(c2cc3c(OCCO3)cc2)C(=O)O)CC1
• Canonical SMILES: OC(=O)C(c1ccc2c(c1)OCCO2)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C19H24N4O4/c1-21-5-4-20-17(21)13-22-6-8-23(9-7-22)18(19(24)25)14-2-3-15-16(12-14)27-11-10-26-15/h2-5,12,18H,6-11,13H2,1H3,(H,24,25)
• InChIKey: LAVDXUWWCMYIRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}acetic acid
• IUPAC传统名: 2,3-dihydro-1,4-benzodioxin-6-yl({4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl})acetic acid
• 别名: 2,3-dihydro-1,4-benzodioxin-6-yl{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 1.1566801
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.2563238
• LogD (pH = 7.4): -1.8235604
• Log P: -1.7739693
• 摩尔折射率: 99.2292 cm^3
• 极化性: 38.55791 Å^3
• 极化表面积: 80.06 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: 7
• 质子供体: 1
• Log P: 0.91
• LOG S: -4.76
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 5