4-(1H-imidazol-1-yl)-1-[2-(oxolan-2-ylmethoxy)acetyl]piperidine-4-carboxylic acid

• ChemBase编号: 716429
• 分子式: C16H23N3O5
• 平均质量: 337.37092
• 单一同位素质量: 337.16377085
• SMILES: C1(n2cncc2)(C(=O)O)CCN(C(=O)COCC2OCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1cncc1)COCC1CCCO1
• InChI: InChI=1S/C16H23N3O5/c20-14(11-23-10-13-2-1-9-24-13)18-6-3-16(4-7-18,15(21)22)19-8-5-17-12-19/h5,8,12-13H,1-4,6-7,9-11H2,(H,21,22)
• InChIKey: PIVJDYGVCHMIPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-1-[2-(oxolan-2-ylmethoxy)acetyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(imidazol-1-yl)-1-[2-(oxolan-2-ylmethoxy)acetyl]piperidine-4-carboxylic acid
• 别名: 4-(1H-imidazol-1-yl)-1-[(tetrahydrofuran-2-ylmethoxy)acetyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Log P: -1.5323645
• 摩尔折射率: 84.4643 cm^3
• 极化性: 32.860332 Å^3
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.5500998
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5553715
• LogD (pH = 7.4): -2.2713468

Provided by Chembridge

• Log P: -0.48
• LOG S: -2.56
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1