1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 548318
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: C1(n2cncc2)(C(=O)O)CCN(CC1)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1ccc2c(c1)OCCO2)n1cncc1
• InChI: InChI=1S/C18H21N3O4/c22-17(23)18(21-8-5-19-13-21)3-6-20(7-4-18)12-14-1-2-15-16(11-14)25-10-9-24-15/h1-2,5,8,11,13H,3-4,6-7,9-10,12H2,(H,22,23)
• InChIKey: DCAAGRBIECUTQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(imidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9750304
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9662149
• LogD (pH = 7.4): -1.3502063
• Log P: -1.3781933
• 摩尔折射率: 91.055 cm^3
• 极化性: 35.274628 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.19
• LOG S: -4.79
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 4