1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 408291
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C1(n2cncc2)(C(=O)O)CCN(CC1)Cc1cc2c(OC(C2)(C)C)cc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1ccc2c(c1)CC(O2)(C)C)n1cncc1
• InChI: InChI=1S/C20H25N3O3/c1-19(2)12-16-11-15(3-4-17(16)26-19)13-22-8-5-20(6-9-22,18(24)25)23-10-7-21-14-23/h3-4,7,10-11,14H,5-6,8-9,12-13H2,1-2H3,(H,24,25)
• InChIKey: OQBOWHPBYQTSCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-4-(imidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.16158
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9839946
• LogD (pH = 7.4): -0.4299426
• Log P: -0.44757935
• 摩尔折射率: 98.9274 cm^3
• 极化性: 38.17173 Å^3
• 极化表面积: 67.59 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: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -5.98
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4