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

• ChemBase编号: 599107
• 分子式: C17H25N3O5
• 平均质量: 351.3975
• 单一同位素质量: 351.17942092
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)COCC2OCCC2)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)C(=O)COCC1CCCO1)C(=O)O
• InChI: InChI=1S/C17H25N3O5/c1-13-9-18-20(10-13)17(16(22)23)4-6-19(7-5-17)15(21)12-24-11-14-3-2-8-25-14/h9-10,14H,2-8,11-12H2,1H3,(H,22,23)
• InChIKey: LEOBMTXWGZGBFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 0.36
• LOG S: -2.07
• 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

JChem

• 摩尔折射率: 100.5574 cm^3
• 极化性: 34.60703 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: 3.6778388
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7125778
• LogD (pH = 7.4): -3.1998646
• Log P: 0.0030936964